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Environmental fate & pathways

Biodegradation in water and sediment: simulation tests

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Endpoint:
biodegradation in water: sediment simulation testing
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
Justification for type of information:
QSAR prediction from a well-known and acknowledged tool. See below under ‘attached background material section’ for QPRF including domain evaluation.
Qualifier:
according to guideline
Guideline:
other: REACH guidance on QSARs: Chapter R.6. QSARs and grouping of chemicals
Principles of method if other than guideline:
Since the test substance ‘squalene-rich fraction obtained from vegetable oil deodorizer distillate by transesterification, crystallisation and vacuum distillation’ is a UVCB constituting of 2-6% glycerides, vegetable-oil, mono- and di-, 5-8% fatty acids, vegetable-oil; 9-15% fatty acids, vegetable-oil, Me esters; 15-55% squalene, 5-8% tocopherols, 12-20% plant sterols as well as plant sterol esters (which will hydrolyse to plant sterols) and 10-15% long chain hydrocarbons (C27 and C33 or C34), the degradation half-life values in sediment were estimated for the individual substances representative of the major components, using level III fugacity model (EQC Default) of EPI SuiteTM.
GLP compliance:
no
Key result
Compartment:
sediment
DT50:
ca. 77.9 - ca. 541.7 d
Remarks on result:
other: (using Level III Fugacity Model (EQC Default) from EPI SuiteTM v.4.11)
Transformation products:
no

Results

Category name of constituents

Constituent name#

BIOWIN3 model calculated ratings

Fugacity model
Sediment half-life (days)

Domain evaluation

Glycerides, vegetable-oil

Trioctanoin

3.4746

77.9

ID - MW, structural fragments, calculated ratings

Tristearin

2.5447

337.5

OD - MW, ID - structural fragments and calculated ratings

Triolein

2.5581

337.5

OD - MW, ID - structural fragments and calculated ratings

Glycerides, vegetable-oil, mono- and di-

Glycerol 1,3-dilaurate*

3.227

135.0

ID - MW, structural fragments, calculated ratings

Glycerol monolaurate*

3.3513

77.9

ID - MW, structural fragments, calculated ratings

Fatty acids, vegetable-oil

Lauric acid*

3.4194

77.9

ID - MW, structural fragments, calculated ratings

Fatty acids, vegetable-oil, Me esters

Methyl caprylate

3.288

77.9

ID - MW, structural fragments, calculated ratings

Methyl stearate

2.978

135.0

ID - MW, structural fragments, calculated ratings

Methyl oleate

2.9825

135.0

ID - MW, structural fragments, calculated ratings

Squalene

Squalene

2.2915

337.5

ID - MW and calculated ratings, no structural fragments in BIOWIN model results

Vitamin E

alpha-tocopherol*

1.8399

541.7

ID - MW, structural fragments, calculated ratings

Plant sterols and plant sterol esters (which will hydrolyse to plan sterols)

beta-sitosterol (as sterol)*

2.0184

541.7

ID - MW, structural fragments, calculated ratings

beta-sitosterol (as sterol ester)*

2.0184

541.7

ID - MW, structural fragments, calculated ratings

Long chain hydrocarbons (C27 and C33 or C34)

2,6,10,15,19,23hexamethyltetracosane

2.2648

337.5

ID - MW and calculated ratings, no structural fragments in BIOWIN model results

Heptane

Heptane

3.2761

77.9

ID - MW, structural fragments, calculated ratings

#Representative structures for each category of constituents has been considered for the QSAR modelling

*constituents with ionic functional groups

MW: molecular weight; ID: in domain; OD: out domain

SMILES : CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC      
CHEM  :       
MOL FOR: C27 H50 O6  MW    
MOL WT : 470.70 ID 53.06 697.65
--------------------------- BIOWIN v4.10 Results ----------------------------      
       
  Biowin1 (Linear Model Prediction)   : Biodegrades Fast      
  Biowin2 (Non-Linear Model Prediction): Biodegrades Fast      
  Biowin3 (Ultimate Biodegradation Timeframe): Days-Weeks      
  Biowin4 (Primary Biodegradation Timeframe): Hours-Days      
  Biowin5 (MITI Linear Model Prediction)   : Readily Degradable      
  Biowin6 (MITI Non-Linear Model Prediction): Readily Degradable      
  Biowin7 (Anaerobic Model Prediction): Biodegrades Fast      
  Ready Biodegradability Prediction: YES      
       
------+-----+--------------------------------------------+---------+---------      
 TYPE | NUM |      Biowin1 FRAGMENT DESCRIPTION        | COEFF | VALUE        
------+-----+--------------------------------------------+---------+---------      
 Frag | 3 | Linear C4 terminal chain [CCC-CH3]      | 0.1084 | 0.3253      
 Frag | 3 | Ester  [-C(=O)-O-C]                     | 0.1742 | 0.5225      
 MolWt| * | Molecular Weight Parameter               |        | -0.2241      
 Const| * | Equation Constant                        |        | 0.7475      
============+============================================+=========+=========      
  RESULT  |   Biowin1 (Linear Biodeg Probability)    |        | 1.3713      
============+============================================+=========+=========      
       
------+-----+--------------------------------------------+---------+---------      
 TYPE | NUM |      Biowin2 FRAGMENT DESCRIPTION        | COEFF | VALUE        
------+-----+--------------------------------------------+---------+---------      
 Frag | 3 | Linear C4 terminal chain [CCC-CH3]      | 1.8437 | 5.5311      
 Frag | 3 | Ester  [-C(=O)-O-C]                     | 4.0795 | 12.2385      
 MolWt| * | Molecular Weight Parameter               |        | -6.6839      
============+============================================+=========+=========      
  RESULT  | Biowin2 (Non-Linear Biodeg Probability)  |        | 1.0000      
============+============================================+=========+=========      
       
 A Probability Greater Than or Equal to 0.5 indicates --> Biodegrades Fast      
 A Probability Less Than 0.5 indicates --> Does NOT Biodegrade Fast      
       
------+-----+--------------------------------------------+---------+---------      
 TYPE | NUM |      Biowin3 FRAGMENT DESCRIPTION        | COEFF | VALUE        
------+-----+--------------------------------------------+---------+--------- Fragments    
 Frag | 3 | Linear C4 terminal chain [CCC-CH3]      | 0.2983 | 0.8950 ID 3 26
 Frag | 3 | Ester  [-C(=O)-O-C]                     | 0.1402 | 0.4206 ID 4 25
 MolWt| * | Molecular Weight Parameter               |        | -1.0402      
 Const| * | Equation Constant                        |        | 3.1992      
============+============================================+=========+========= Calculated rating    
  RESULT  | Biowin3 (Survey Model - Ultimate Biodeg) |        | 3.4746 ID 1.44 3.89
============+============================================+=========+=========      
       
------+-----+--------------------------------------------+---------+---------      
 TYPE | NUM |      Biowin4 FRAGMENT DESCRIPTION        | COEFF | VALUE        
------+-----+--------------------------------------------+---------+---------      
 Frag | 3 | Linear C4 terminal chain [CCC-CH3]      | 0.2691 | 0.8072      
 Frag | 3 | Ester  [-C(=O)-O-C]                     | 0.2290 | 0.6869      
 MolWt| * | Molecular Weight Parameter               |        | -0.6791      
 Const| * | Equation Constant                        |        | 3.8477      
============+============================================+=========+=========      
  RESULT  |  Biowin4 (Survey Model - Primary Biodeg) |        | 4.6627      
============+============================================+=========+=========      
       
 Result Classification:  5.00 -> hours    4.00 -> days   3.00 -> weeks      
 (Primary & Ultimate)   2.00 -> months   1.00 -> longer      
       
------+-----+--------------------------------------------+---------+---------      
 TYPE | NUM |      Biowin5 FRAGMENT DESCRIPTION        | COEFF | VALUE        
------+-----+--------------------------------------------+---------+---------      
 Frag | 3 | Ester  [-C(=O)-O-C]                     | 0.2319 | 0.6957      
 Frag | 3 | Methyl [-CH3]                           | 0.0399 | 0.1198      
 Frag | 20 | -CH2- [linear]                          | 0.0255 | 0.5106      
 Frag | 1 | -CH-  [linear]                          | -0.0649 | -0.0649      
 MolWt| * | Molecular Weight Parameter               |        | -0.7423      
 Const| * | Equation Constant                        |        | 0.5544      
============+============================================+=========+=========      
  RESULT  | Biowin5 (MITI Linear Biodeg Probability) |        | 1.0733      
============+============================================+=========+=========      
       
------+-----+--------------------------------------------+---------+---------      
 TYPE | NUM |      Biowin6 FRAGMENT DESCRIPTION        | COEFF | VALUE        
------+-----+--------------------------------------------+---------+---------      
 Frag | 3 | Ester  [-C(=O)-O-C]                     | 1.5833 | 4.7498      
 Frag | 3 | Methyl [-CH3]                           | 0.2351 | 0.7053      
 Frag | 20 | -CH2- [linear]                          | 0.2345 | 4.6900      
 Frag | 1 | -CH-  [linear]                          | -0.2977 | -0.2977      
 MolWt| * | Molecular Weight Parameter               |        | -8.1430      
============+============================================+=========+=========      
  RESULT  |Biowin6 (MITI Non-Linear Biodeg Probability)|        | 0.9666      
============+============================================+=========+=========      
       
 A Probability Greater Than or Equal to 0.5 indicates --> Readily Degradable      
 A Probability Less Than 0.5 indicates --> NOT Readily Degradable      
       
       
------+-----+--------------------------------------------+---------+---------      
 TYPE | NUM |      Biowin7 FRAGMENT DESCRIPTION        | COEFF | VALUE        
------+-----+--------------------------------------------+---------+---------      
 Frag | 3 | Linear C4 terminal chain [CCC-CH3]      | -0.3177 | -0.9532      
 Frag | 3 | Ester  [-C(=O)-O-C]                     | 0.1719 | 0.5156      
 Frag | 3 | Methyl [-CH3]                           | -0.0796 | -0.2387      
 Frag | 20 | -CH2- [linear]                          | 0.0260 | 0.5198      
 Frag | 1 | -CH-  [linear]                          | -0.1659 | -0.1659      
 Const| * | Equation Constant                        |        | 0.8361      
============+============================================+=========+=========      
  RESULT  |  Biowin7 (Anaerobic Linear Biodeg Prob)  |        | 0.5137      
============+============================================+=========+=========      
       
 A Probability Greater Than or Equal to 0.5 indicates --> Biodegrades Fast      
 A Probability Less Than 0.5 indicates --> Does NOT Biodegrade Fast      
       
Ready Biodegradability Prediction: (YES or NO)      
----------------------------------------------      
 Criteria for the YES or NO prediction: If the Biowin3 (ultimate survey      
 model) result is "weeks" or faster (i.e. "days", "days to weeks", or      
 "weeks" AND the Biowin5 (MITI linear model) probability is >= 0.5, then      
 the prediction is YES (readily biodegradable). If this condition is not      
 satisfied, the prediction is NO (not readily biodegradable). This method      
 is based on application of Bayesian analysis to ready biodegradation data      
 (see Help). Biowin5 and 6 also predict ready biodegradability, but for      
 degradation in the OECD301C test only; using data from the Chemicals      
 Evaluation and Research Institute Japan (CERIJ) database.      
       
       
SMILES : O=C(CCCCCCCCCCCCCCCCC)OC(COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCC      
        CCCCC      
CHEM  :       
MOL FOR: C57 H110 O6  MW    
MOL WT : 891.51 OD 53.06 697.65
--------------------------- BIOWIN v4.10 Results ----------------------------      
       
  Biowin1 (Linear Model Prediction)   : Biodegrades Fast      
  Biowin2 (Non-Linear Model Prediction): Biodegrades Fast      
  Biowin3 (Ultimate Biodegradation Timeframe): Weeks-Months      
  Biowin4 (Primary Biodegradation Timeframe): Days      
  Biowin5 (MITI Linear Model Prediction)   : Readily Degradable      
  Biowin6 (MITI Non-Linear Model Prediction): Readily Degradable      
  Biowin7 (Anaerobic Model Prediction): Biodegrades Fast      
  Ready Biodegradability Prediction: NO      
       
------+-----+--------------------------------------------+---------+---------      
 TYPE | NUM |      Biowin1 FRAGMENT DESCRIPTION        | COEFF | VALUE        
------+-----+--------------------------------------------+---------+---------      
 Frag | 3 | Linear C4 terminal chain [CCC-CH3]      | 0.1084 | 0.3253      
 Frag | 3 | Ester  [-C(=O)-O-C]                     | 0.1742 | 0.5225      
 MolWt| * | Molecular Weight Parameter               |        | -0.4244      
 Const| * | Equation Constant                        |        | 0.7475      
============+============================================+=========+=========      
  RESULT  |   Biowin1 (Linear Biodeg Probability)    |        | 1.1710      
============+============================================+=========+=========      
       
------+-----+--------------------------------------------+---------+---------      
 TYPE | NUM |      Biowin2 FRAGMENT DESCRIPTION        | COEFF | VALUE        
------+-----+--------------------------------------------+---------+---------      
 Frag | 3 | Linear C4 terminal chain [CCC-CH3]      | 1.8437 | 5.5311      
 Frag | 3 | Ester  [-C(=O)-O-C]                     | 4.0795 | 12.2385      
 MolWt| * | Molecular Weight Parameter               |        |-12.6594      
============+============================================+=========+=========      
  RESULT  | Biowin2 (Non-Linear Biodeg Probability)  |        | 0.9997      
============+============================================+=========+=========      
       
 A Probability Greater Than or Equal to 0.5 indicates --> Biodegrades Fast      
 A Probability Less Than 0.5 indicates --> Does NOT Biodegrade Fast      
       
------+-----+--------------------------------------------+---------+---------      
 TYPE | NUM |      Biowin3 FRAGMENT DESCRIPTION        | COEFF | VALUE        
------+-----+--------------------------------------------+---------+--------- Fragments    
 Frag | 3 | Linear C4 terminal chain [CCC-CH3]      | 0.2983 | 0.8950 ID 3 26
 Frag | 3 | Ester  [-C(=O)-O-C]                     | 0.1402 | 0.4206 ID 4 25
 MolWt| * | Molecular Weight Parameter               |        | -1.9701      
 Const| * | Equation Constant                        |        | 3.1992      
============+============================================+=========+========= Calculated rating    
  RESULT  | Biowin3 (Survey Model - Ultimate Biodeg) |        | 2.5447 ID 1.44 3.89
============+============================================+=========+=========      
       
------+-----+--------------------------------------------+---------+---------      
 TYPE | NUM |      Biowin4 FRAGMENT DESCRIPTION        | COEFF | VALUE        
------+-----+--------------------------------------------+---------+---------      
 Frag | 3 | Linear C4 terminal chain [CCC-CH3]      | 0.2691 | 0.8072      
 Frag | 3 | Ester  [-C(=O)-O-C]                     | 0.2290 | 0.6869      
 MolWt| * | Molecular Weight Parameter               |        | -1.2862      
 Const| * | Equation Constant                        |        | 3.8477      
============+============================================+=========+=========      
  RESULT  |  Biowin4 (Survey Model - Primary Biodeg) |        | 4.0556      
============+============================================+=========+=========      
       
 Result Classification:  5.00 -> hours    4.00 -> days   3.00 -> weeks      
 (Primary & Ultimate)   2.00 -> months   1.00 -> longer      
       
------+-----+--------------------------------------------+---------+---------      
 TYPE | NUM |      Biowin5 FRAGMENT DESCRIPTION        | COEFF | VALUE        
------+-----+--------------------------------------------+---------+---------      
 Frag | 3 | Ester  [-C(=O)-O-C]                     | 0.2319 | 0.6957      
 Frag | 3 | Methyl [-CH3]                           | 0.0399 | 0.1198      
 Frag | 50 | -CH2- [linear]                          | 0.0255 | 1.2765      
 Frag | 1 | -CH-  [linear]                          | -0.0649 | -0.0649      
 MolWt| * | Molecular Weight Parameter               |        | -1.4059      
 Const| * | Equation Constant                        |        | 0.5544      
============+============================================+=========+=========      
  RESULT  | Biowin5 (MITI Linear Biodeg Probability) |        | 1.1756      
============+============================================+=========+=========      
       
------+-----+--------------------------------------------+---------+---------      
 TYPE | NUM |      Biowin6 FRAGMENT DESCRIPTION        | COEFF | VALUE        
------+-----+--------------------------------------------+---------+---------      
 Frag | 3 | Ester  [-C(=O)-O-C]                     | 1.5833 | 4.7498      
 Frag | 3 | Methyl [-CH3]                           | 0.2351 | 0.7053      
 Frag | 50 | -CH2- [linear]                          | 0.2345 | 11.7250      
 Frag | 1 | -CH-  [linear]                          | -0.2977 | -0.2977      
 MolWt| * | Molecular Weight Parameter               |        |-15.4231      
============+============================================+=========+=========      
  RESULT  |Biowin6 (MITI Non-Linear Biodeg Probability)|        | 0.9578      
============+============================================+=========+=========      
       
 A Probability Greater Than or Equal to 0.5 indicates --> Readily Degradable      
 A Probability Less Than 0.5 indicates --> NOT Readily Degradable      
       
       
------+-----+--------------------------------------------+---------+---------      
 TYPE | NUM |      Biowin7 FRAGMENT DESCRIPTION        | COEFF | VALUE        
------+-----+--------------------------------------------+---------+---------      
 Frag | 3 | Linear C4 terminal chain [CCC-CH3]      | -0.3177 | -0.9532      
 Frag | 3 | Ester  [-C(=O)-O-C]                     | 0.1719 | 0.5156      
 Frag | 3 | Methyl [-CH3]                           | -0.0796 | -0.2387      
 Frag | 50 | -CH2- [linear]                          | 0.0260 | 1.2995      
 Frag | 1 | -CH-  [linear]                          | -0.1659 | -0.1659      
 Const| * | Equation Constant                        |        | 0.8361      
============+============================================+=========+=========      
  RESULT  |  Biowin7 (Anaerobic Linear Biodeg Prob)  |        | 1.2934      
============+============================================+=========+=========      
       
 A Probability Greater Than or Equal to 0.5 indicates --> Biodegrades Fast      
 A Probability Less Than 0.5 indicates --> Does NOT Biodegrade Fast      
       
Ready Biodegradability Prediction: (YES or NO)      
----------------------------------------------      
 Criteria for the YES or NO prediction: If the Biowin3 (ultimate survey      
 model) result is "weeks" or faster (i.e. "days", "days to weeks", or      
 "weeks" AND the Biowin5 (MITI linear model) probability is >= 0.5, then      
 the prediction is YES (readily biodegradable). If this condition is not      
 satisfied, the prediction is NO (not readily biodegradable). This method      
 is based on application of Bayesian analysis to ready biodegradation data      
 (see Help). Biowin5 and 6 also predict ready biodegradability, but for      
 degradation in the OECD301C test only; using data from the Chemicals      
 Evaluation and Research Institute Japan (CERIJ) database.      
       
       
       
SMILES : O=C(OC(COC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCC=CCCCCCCCC)CCCCCCCC=C      
        CCCCCCCC      
CHEM  :       
MOL FOR: C57 H104 O6  MW    
MOL WT : 885.46 OD 53.06 697.65
--------------------------- BIOWIN v4.10 Results ----------------------------      
       
  Biowin1 (Linear Model Prediction)   : Biodegrades Fast      
  Biowin2 (Non-Linear Model Prediction): Biodegrades Fast      
  Biowin3 (Ultimate Biodegradation Timeframe): Weeks-Months      
  Biowin4 (Primary Biodegradation Timeframe): Days      
  Biowin5 (MITI Linear Model Prediction)   : Readily Degradable      
  Biowin6 (MITI Non-Linear Model Prediction): Readily Degradable      
  Biowin7 (Anaerobic Model Prediction): Biodegrades Fast      
  Ready Biodegradability Prediction: NO      
       
------+-----+--------------------------------------------+---------+---------      
 TYPE | NUM |      Biowin1 FRAGMENT DESCRIPTION        | COEFF | VALUE        
------+-----+--------------------------------------------+---------+---------      
 Frag | 3 | Linear C4 terminal chain [CCC-CH3]      | 0.1084 | 0.3253      
 Frag | 3 | Ester  [-C(=O)-O-C]                     | 0.1742 | 0.5225      
 MolWt| * | Molecular Weight Parameter               |        | -0.4215      
 Const| * | Equation Constant                        |        | 0.7475      
============+============================================+=========+=========      
  RESULT  |   Biowin1 (Linear Biodeg Probability)    |        | 1.1738      
============+============================================+=========+=========      
       
------+-----+--------------------------------------------+---------+---------      
 TYPE | NUM |      Biowin2 FRAGMENT DESCRIPTION        | COEFF | VALUE        
------+-----+--------------------------------------------+---------+---------      
 Frag | 3 | Linear C4 terminal chain [CCC-CH3]      | 1.8437 | 5.5311      
 Frag | 3 | Ester  [-C(=O)-O-C]                     | 4.0795 | 12.2385      
 MolWt| * | Molecular Weight Parameter               |        |-12.5735      
============+============================================+=========+=========      
  RESULT  | Biowin2 (Non-Linear Biodeg Probability)  |        | 0.9997      
============+============================================+=========+=========      
       
 A Probability Greater Than or Equal to 0.5 indicates --> Biodegrades Fast      
 A Probability Less Than 0.5 indicates --> Does NOT Biodegrade Fast      
       
------+-----+--------------------------------------------+---------+---------      
 TYPE | NUM |      Biowin3 FRAGMENT DESCRIPTION        | COEFF | VALUE        
------+-----+--------------------------------------------+---------+--------- Fragments    
 Frag | 3 | Linear C4 terminal chain [CCC-CH3]      | 0.2983 | 0.8950 ID 3 26
 Frag | 3 | Ester  [-C(=O)-O-C]                     | 0.1402 | 0.4206 ID 4 25
 MolWt| * | Molecular Weight Parameter               |        | -1.9568      
 Const| * | Equation Constant                        |        | 3.1992      
============+============================================+=========+========= Calculated rating    
  RESULT  | Biowin3 (Survey Model - Ultimate Biodeg) |        | 2.5581 ID 1.44 3.89
============+============================================+=========+=========      
       
------+-----+--------------------------------------------+---------+---------      
 TYPE | NUM |      Biowin4 FRAGMENT DESCRIPTION        | COEFF | VALUE        
------+-----+--------------------------------------------+---------+---------      
 Frag | 3 | Linear C4 terminal chain [CCC-CH3]      | 0.2691 | 0.8072      
 Frag | 3 | Ester  [-C(=O)-O-C]                     | 0.2290 | 0.6869      
 MolWt| * | Molecular Weight Parameter               |        | -1.2775      
 Const| * | Equation Constant                        |        | 3.8477      
============+============================================+=========+=========      
  RESULT  |  Biowin4 (Survey Model - Primary Biodeg) |        | 4.0643      
============+============================================+=========+=========      
       
 Result Classification:  5.00 -> hours    4.00 -> days   3.00 -> weeks      
 (Primary & Ultimate)   2.00 -> months   1.00 -> longer      
       
------+-----+--------------------------------------------+---------+---------      
 TYPE | NUM |      Biowin5 FRAGMENT DESCRIPTION        | COEFF | VALUE        
------+-----+--------------------------------------------+---------+---------      
 Frag | 3 | Ester  [-C(=O)-O-C]                     | 0.2319 | 0.6957      
 Frag | 3 | Methyl [-CH3]                           | 0.0399 | 0.1198      
 Frag | 44 | -CH2- [linear]                          | 0.0255 | 1.1233      
 Frag | 1 | -CH-  [linear]                          | -0.0649 | -0.0649      
 Frag | 6 | -C=CH [alkenyl hydrogen]                | -0.0058 | -0.0350      
 MolWt| * | Molecular Weight Parameter               |        | -1.3964      
 Const| * | Equation Constant                        |        | 0.5544      
============+============================================+=========+=========      
  RESULT  | Biowin5 (MITI Linear Biodeg Probability) |        | 0.9970      
============+============================================+=========+=========      
       
------+-----+--------------------------------------------+---------+---------      
 TYPE | NUM |      Biowin6 FRAGMENT DESCRIPTION        | COEFF | VALUE        
------+-----+--------------------------------------------+---------+---------      
 Frag | 3 | Ester  [-C(=O)-O-C]                     | 1.5833 | 4.7498      
 Frag | 3 | Methyl [-CH3]                           | 0.2351 | 0.7053      
 Frag | 44 | -CH2- [linear]                          | 0.2345 | 10.3180      
 Frag | 1 | -CH-  [linear]                          | -0.2977 | -0.2977      
 Frag | 6 | -C=CH [alkenyl hydrogen]                | -0.0921 | -0.5528      
 MolWt| * | Molecular Weight Parameter               |        |-15.3185      
============+============================================+=========+=========      
  RESULT  |Biowin6 (MITI Non-Linear Biodeg Probability)|        | 0.7801      
============+============================================+=========+=========      
       
 A Probability Greater Than or Equal to 0.5 indicates --> Readily Degradable      
 A Probability Less Than 0.5 indicates --> NOT Readily Degradable      
       
       
------+-----+--------------------------------------------+---------+---------      
 TYPE | NUM |      Biowin7 FRAGMENT DESCRIPTION        | COEFF | VALUE        
------+-----+--------------------------------------------+---------+---------      
 Frag | 3 | Linear C4 terminal chain [CCC-CH3]      | -0.3177 | -0.9532      
 Frag | 3 | Ester  [-C(=O)-O-C]                     | 0.1719 | 0.5156      
 Frag | 3 | Methyl [-CH3]                           | -0.0796 | -0.2387      
 Frag | 44 | -CH2- [linear]                          | 0.0260 | 1.1436      
 Frag | 1 | -CH-  [linear]                          | -0.1659 | -0.1659      
 Frag | 6 | -C=CH [alkenyl hydrogen]                | -0.0735 | -0.4411      
 Const| * | Equation Constant                        |        | 0.8361      
============+============================================+=========+=========      
  RESULT  |  Biowin7 (Anaerobic Linear Biodeg Prob)  |        | 0.6963      
============+============================================+=========+=========      
       
 A Probability Greater Than or Equal to 0.5 indicates --> Biodegrades Fast      
 A Probability Less Than 0.5 indicates --> Does NOT Biodegrade Fast      
       
Ready Biodegradability Prediction: (YES or NO)      
----------------------------------------------      
 Criteria for the YES or NO prediction: If the Biowin3 (ultimate survey      
 model) result is "weeks" or faster (i.e. "days", "days to weeks", or      
 "weeks" AND the Biowin5 (MITI linear model) probability is >= 0.5, then      
 the prediction is YES (readily biodegradable). If this condition is not      
 satisfied, the prediction is NO (not readily biodegradable). This method      
 is based on application of Bayesian analysis to ready biodegradation data      
 (see Help). Biowin5 and 6 also predict ready biodegradability, but for      
 degradation in the OECD301C test only; using data from the Chemicals      
 Evaluation and Research Institute Japan (CERIJ) database.      
       
       
       
SMILES : CCCCCCCCCCCC(=O)OCC(O)COC(=O)CCCCCCCCCCC      
CHEM  :       
MOL FOR: C27 H52 O5  MW    
MOL WT : 456.71 ID 53.06 697.65
--------------------------- BIOWIN v4.10 Results ----------------------------      
       
  Biowin1 (Linear Model Prediction)   : Biodegrades Fast      
  Biowin2 (Non-Linear Model Prediction): Biodegrades Fast      
  Biowin3 (Ultimate Biodegradation Timeframe): Weeks      
  Biowin4 (Primary Biodegradation Timeframe): Hours-Days      
  Biowin5 (MITI Linear Model Prediction)   : Readily Degradable      
  Biowin6 (MITI Non-Linear Model Prediction): Readily Degradable      
  Biowin7 (Anaerobic Model Prediction): Biodegrades Fast      
  Ready Biodegradability Prediction: YES      
       
------+-----+--------------------------------------------+---------+---------      
 TYPE | NUM |      Biowin1 FRAGMENT DESCRIPTION        | COEFF | VALUE        
------+-----+--------------------------------------------+---------+---------      
 Frag | 2 | Linear C4 terminal chain [CCC-CH3]      | 0.1084 | 0.2169      
 Frag | 1 | Aliphatic alcohol [-OH]                 | 0.1587 | 0.1587      
 Frag | 2 | Ester  [-C(=O)-O-C]                     | 0.1742 | 0.3484      
 MolWt| * | Molecular Weight Parameter               |        | -0.2174      
 Const| * | Equation Constant                        |        | 0.7475      
============+============================================+=========+=========      
  RESULT  |   Biowin1 (Linear Biodeg Probability)    |        | 1.2541      
============+============================================+=========+=========      
       
------+-----+--------------------------------------------+---------+---------      
 TYPE | NUM |      Biowin2 FRAGMENT DESCRIPTION        | COEFF | VALUE        
------+-----+--------------------------------------------+---------+---------      
 Frag | 2 | Linear C4 terminal chain [CCC-CH3]      | 1.8437 | 3.6874      
 Frag | 1 | Aliphatic alcohol [-OH]                 | 1.1178 | 1.1178      
 Frag | 2 | Ester  [-C(=O)-O-C]                     | 4.0795 | 8.1590      
 MolWt| * | Molecular Weight Parameter               |        | -6.4853      
============+============================================+=========+=========      
  RESULT  | Biowin2 (Non-Linear Biodeg Probability)  |        | 0.9999      
============+============================================+=========+=========      
       
 A Probability Greater Than or Equal to 0.5 indicates --> Biodegrades Fast      
 A Probability Less Than 0.5 indicates --> Does NOT Biodegrade Fast      
       
------+-----+--------------------------------------------+---------+---------      
 TYPE | NUM |      Biowin3 FRAGMENT DESCRIPTION        | COEFF | VALUE        
------+-----+--------------------------------------------+---------+--------- Fragments    
 Frag | 2 | Linear C4 terminal chain [CCC-CH3]      | 0.2983 | 0.5967 ID 3 26
 Frag | 1 | Aliphatic alcohol [-OH]                 | 0.1600 | 0.1600 ID 4 18
 Frag | 2 | Ester  [-C(=O)-O-C]                     | 0.1402 | 0.2804 ID 4 25
 MolWt| * | Molecular Weight Parameter               |        | -1.0093      
 Const| * | Equation Constant                        |        | 3.1992      
============+============================================+=========+========= Calculated rating    
  RESULT  | Biowin3 (Survey Model - Ultimate Biodeg) |        | 3.2270 ID 1.44 3.89
============+============================================+=========+=========      
       
------+-----+--------------------------------------------+---------+---------      
 TYPE | NUM |      Biowin4 FRAGMENT DESCRIPTION        | COEFF | VALUE        
------+-----+--------------------------------------------+---------+---------      
 Frag | 2 | Linear C4 terminal chain [CCC-CH3]      | 0.2691 | 0.5381      
 Frag | 1 | Aliphatic alcohol [-OH]                 | 0.1294 | 0.1294      
 Frag | 2 | Ester  [-C(=O)-O-C]                     | 0.2290 | 0.4579      
 MolWt| * | Molecular Weight Parameter               |        | -0.6589      
 Const| * | Equation Constant                        |        | 3.8477      
============+============================================+=========+=========      
  RESULT  |  Biowin4 (Survey Model - Primary Biodeg) |        | 4.3143      
============+============================================+=========+=========      
       
 Result Classification:  5.00 -> hours    4.00 -> days   3.00 -> weeks      
 (Primary & Ultimate)   2.00 -> months   1.00 -> longer      
       
------+-----+--------------------------------------------+---------+---------      
 TYPE | NUM |      Biowin5 FRAGMENT DESCRIPTION        | COEFF | VALUE        
------+-----+--------------------------------------------+---------+---------      
 Frag | 1 | Aliphatic alcohol [-OH]                 | 0.1359 | 0.1359      
 Frag | 2 | Ester  [-C(=O)-O-C]                     | 0.2319 | 0.4638      
 Frag | 2 | Methyl [-CH3]                           | 0.0399 | 0.0799      
 Frag | 22 | -CH2- [linear]                          | 0.0255 | 0.5617      
 Frag | 1 | -CH-  [linear]                          | -0.0649 | -0.0649      
 MolWt| * | Molecular Weight Parameter               |        | -0.7202      
 Const| * | Equation Constant                        |        | 0.5544      
============+============================================+=========+=========      
  RESULT  | Biowin5 (MITI Linear Biodeg Probability) |        | 1.0105      
============+============================================+=========+=========      
       
------+-----+--------------------------------------------+---------+---------      
 TYPE | NUM |      Biowin6 FRAGMENT DESCRIPTION        | COEFF | VALUE        
------+-----+--------------------------------------------+---------+---------      
 Frag | 1 | Aliphatic alcohol [-OH]                 | 0.7145 | 0.7145      
 Frag | 2 | Ester  [-C(=O)-O-C]                     | 1.5833 | 3.1665      
 Frag | 2 | Methyl [-CH3]                           | 0.2351 | 0.4702      
 Frag | 22 | -CH2- [linear]                          | 0.2345 | 5.1590      
 Frag | 1 | -CH-  [linear]                          | -0.2977 | -0.2977      
 MolWt| * | Molecular Weight Parameter               |        | -7.9011      
============+============================================+=========+=========      
  RESULT  |Biowin6 (MITI Non-Linear Biodeg Probability)|        | 0.9514      
============+============================================+=========+=========      
       
 A Probability Greater Than or Equal to 0.5 indicates --> Readily Degradable      
 A Probability Less Than 0.5 indicates --> NOT Readily Degradable      
       
       
------+-----+--------------------------------------------+---------+---------      
 TYPE | NUM |      Biowin7 FRAGMENT DESCRIPTION        | COEFF | VALUE        
------+-----+--------------------------------------------+---------+---------      
 Frag | 2 | Linear C4 terminal chain [CCC-CH3]      | -0.3177 | -0.6355      
 Frag | 1 | Aliphatic alcohol [-OH]                 | 0.1328 | 0.1328      
 Frag | 2 | Ester  [-C(=O)-O-C]                     | 0.1719 | 0.3437      
 Frag | 2 | Methyl [-CH3]                           | -0.0796 | -0.1591      
 Frag | 22 | -CH2- [linear]                          | 0.0260 | 0.5718      
 Frag | 1 | -CH-  [linear]                          | -0.1659 | -0.1659      
 Const| * | Equation Constant                        |        | 0.8361      
============+============================================+=========+=========      
  RESULT  |  Biowin7 (Anaerobic Linear Biodeg Prob)  |        | 0.9239      
============+============================================+=========+=========      
       
 A Probability Greater Than or Equal to 0.5 indicates --> Biodegrades Fast      
 A Probability Less Than 0.5 indicates --> Does NOT Biodegrade Fast      
       
Ready Biodegradability Prediction: (YES or NO)      
----------------------------------------------      
 Criteria for the YES or NO prediction: If the Biowin3 (ultimate survey      
 model) result is "weeks" or faster (i.e. "days", "days to weeks", or      
 "weeks" AND the Biowin5 (MITI linear model) probability is >= 0.5, then      
 the prediction is YES (readily biodegradable). If this condition is not      
 satisfied, the prediction is NO (not readily biodegradable). This method      
 is based on application of Bayesian analysis to ready biodegradation data      
 (see Help). Biowin5 and 6 also predict ready biodegradability, but for      
 degradation in the OECD301C test only; using data from the Chemicals      
 Evaluation and Research Institute Japan (CERIJ) database.      
       
       
SMILES : CCCCCCCCCCCC(=O)OCC(O)CO      
CHEM  :       
MOL FOR: C15 H30 O4  MW    
MOL WT : 274.40 ID 53.06 697.65
--------------------------- BIOWIN v4.10 Results ----------------------------      
       
  Biowin1 (Linear Model Prediction)   : Biodegrades Fast      
  Biowin2 (Non-Linear Model Prediction): Biodegrades Fast      
  Biowin3 (Ultimate Biodegradation Timeframe): Days-Weeks      
  Biowin4 (Primary Biodegradation Timeframe): Days      
  Biowin5 (MITI Linear Model Prediction)   : Readily Degradable      
  Biowin6 (MITI Non-Linear Model Prediction): Readily Degradable      
  Biowin7 (Anaerobic Model Prediction): Biodegrades Fast      
  Ready Biodegradability Prediction: YES      
       
------+-----+--------------------------------------------+---------+---------      
 TYPE | NUM |      Biowin1 FRAGMENT DESCRIPTION        | COEFF | VALUE        
------+-----+--------------------------------------------+---------+---------      
 Frag | 1 | Linear C4 terminal chain [CCC-CH3]      | 0.1084 | 0.1084      
 Frag | 2 | Aliphatic alcohol [-OH]                 | 0.1587 | 0.3175      
 Frag | 1 | Ester  [-C(=O)-O-C]                     | 0.1742 | 0.1742      
 MolWt| * | Molecular Weight Parameter               |        | -0.1306      
 Const| * | Equation Constant                        |        | 0.7475      
============+============================================+=========+=========      
  RESULT  |   Biowin1 (Linear Biodeg Probability)    |        | 1.2170      
============+============================================+=========+=========      
       
------+-----+--------------------------------------------+---------+---------      
 TYPE | NUM |      Biowin2 FRAGMENT DESCRIPTION        | COEFF | VALUE        
------+-----+--------------------------------------------+---------+---------      
 Frag | 1 | Linear C4 terminal chain [CCC-CH3]      | 1.8437 | 1.8437      
 Frag | 2 | Aliphatic alcohol [-OH]                 | 1.1178 | 2.2356      
 Frag | 1 | Ester  [-C(=O)-O-C]                     | 4.0795 | 4.0795      
 MolWt| * | Molecular Weight Parameter               |        | -3.8965      
============+============================================+=========+=========      
  RESULT  | Biowin2 (Non-Linear Biodeg Probability)  |        | 0.9993      
============+============================================+=========+=========      
       
 A Probability Greater Than or Equal to 0.5 indicates --> Biodegrades Fast      
 A Probability Less Than 0.5 indicates --> Does NOT Biodegrade Fast      
       
------+-----+--------------------------------------------+---------+---------      
 TYPE | NUM |      Biowin3 FRAGMENT DESCRIPTION        | COEFF | VALUE        
------+-----+--------------------------------------------+---------+--------- Fragments    
 Frag | 1 | Linear C4 terminal chain [CCC-CH3]      | 0.2983 | 0.2983 ID 3 26
 Frag | 2 | Aliphatic alcohol [-OH]                 | 0.1600 | 0.3199 ID 4 18
 Frag | 1 | Ester  [-C(=O)-O-C]                     | 0.1402 | 0.1402 ID 4 25
 MolWt| * | Molecular Weight Parameter               |        | -0.6064      
 Const| * | Equation Constant                        |        | 3.1992      
============+============================================+=========+========= Calculated rating    
  RESULT  | Biowin3 (Survey Model - Ultimate Biodeg) |        | 3.3513 ID 1.44 3.89
============+============================================+=========+=========      
       
------+-----+--------------------------------------------+---------+---------      
 TYPE | NUM |      Biowin4 FRAGMENT DESCRIPTION        | COEFF | VALUE        
------+-----+--------------------------------------------+---------+---------      
 Frag | 1 | Linear C4 terminal chain [CCC-CH3]      | 0.2691 | 0.2691      
 Frag | 2 | Aliphatic alcohol [-OH]                 | 0.1294 | 0.2589      
 Frag | 1 | Ester  [-C(=O)-O-C]                     | 0.2290 | 0.2290      
 MolWt| * | Molecular Weight Parameter               |        | -0.3959      
 Const| * | Equation Constant                        |        | 3.8477      
============+============================================+=========+=========      
  RESULT  |  Biowin4 (Survey Model - Primary Biodeg) |        | 4.2088      
============+============================================+=========+=========      
       
 Result Classification:  5.00 -> hours    4.00 -> days   3.00 -> weeks      
 (Primary & Ultimate)   2.00 -> months   1.00 -> longer      
       
------+-----+--------------------------------------------+---------+---------      
 TYPE | NUM |      Biowin5 FRAGMENT DESCRIPTION        | COEFF | VALUE        
------+-----+--------------------------------------------+---------+---------      
 Frag | 2 | Aliphatic alcohol [-OH]                 | 0.1359 | 0.2718      
 Frag | 1 | Ester  [-C(=O)-O-C]                     | 0.2319 | 0.2319      
 Frag | 1 | Methyl [-CH3]                           | 0.0399 | 0.0399      
 Frag | 12 | -CH2- [linear]                          | 0.0255 | 0.3064      
 Frag | 1 | -CH-  [linear]                          | -0.0649 | -0.0649      
 MolWt| * | Molecular Weight Parameter               |        | -0.4327      
 Const| * | Equation Constant                        |        | 0.5544      
============+============================================+=========+=========      
  RESULT  | Biowin5 (MITI Linear Biodeg Probability) |        | 0.9067      
============+============================================+=========+=========      
       
------+-----+--------------------------------------------+---------+---------      
 TYPE | NUM |      Biowin6 FRAGMENT DESCRIPTION        | COEFF | VALUE        
------+-----+--------------------------------------------+---------+---------      
 Frag | 2 | Aliphatic alcohol [-OH]                 | 0.7145 | 1.4289      
 Frag | 1 | Ester  [-C(=O)-O-C]                     | 1.5833 | 1.5833      
 Frag | 1 | Methyl [-CH3]                           | 0.2351 | 0.2351      
 Frag | 12 | -CH2- [linear]                          | 0.2345 | 2.8140      
 Frag | 1 | -CH-  [linear]                          | -0.2977 | -0.2977      
 MolWt| * | Molecular Weight Parameter               |        | -4.7472      
============+============================================+=========+=========      
  RESULT  |Biowin6 (MITI Non-Linear Biodeg Probability)|        | 0.9358      
============+============================================+=========+=========      
       
 A Probability Greater Than or Equal to 0.5 indicates --> Readily Degradable      
 A Probability Less Than 0.5 indicates --> NOT Readily Degradable      
       
       
------+-----+--------------------------------------------+---------+---------      
 TYPE | NUM |      Biowin7 FRAGMENT DESCRIPTION        | COEFF | VALUE        
------+-----+--------------------------------------------+---------+---------      
 Frag | 1 | Linear C4 terminal chain [CCC-CH3]      | -0.3177 | -0.3177      
 Frag | 2 | Aliphatic alcohol [-OH]                 | 0.1328 | 0.2655      
 Frag | 1 | Ester  [-C(=O)-O-C]                     | 0.1719 | 0.1719      
 Frag | 1 | Methyl [-CH3]                           | -0.0796 | -0.0796      
 Frag | 12 | -CH2- [linear]                          | 0.0260 | 0.3119      
 Frag | 1 | -CH-  [linear]                          | -0.1659 | -0.1659      
 Const| * | Equation Constant                        |        | 0.8361      
============+============================================+=========+=========      
  RESULT  |  Biowin7 (Anaerobic Linear Biodeg Prob)  |        | 1.0222      
============+============================================+=========+=========      
       
 A Probability Greater Than or Equal to 0.5 indicates --> Biodegrades Fast      
 A Probability Less Than 0.5 indicates --> Does NOT Biodegrade Fast      
       
Ready Biodegradability Prediction: (YES or NO)      
----------------------------------------------      
 Criteria for the YES or NO prediction: If the Biowin3 (ultimate survey      
 model) result is "weeks" or faster (i.e. "days", "days to weeks", or      
 "weeks" AND the Biowin5 (MITI linear model) probability is >= 0.5, then      
 the prediction is YES (readily biodegradable). If this condition is not      
 satisfied, the prediction is NO (not readily biodegradable). This method      
 is based on application of Bayesian analysis to ready biodegradation data      
 (see Help). Biowin5 and 6 also predict ready biodegradability, but for      
 degradation in the OECD301C test only; using data from the Chemicals      
 Evaluation and Research Institute Japan (CERIJ) database.      
       
       
       
SMILES : CCCCCCCCCCCC(=O)O      
CHEM  :       
MOL FOR: C12 H24 O2  MW    
MOL WT : 200.32 ID 53.06 697.65
--------------------------- BIOWIN v4.10 Results ----------------------------      
       
  Biowin1 (Linear Model Prediction)   : Biodegrades Fast      
  Biowin2 (Non-Linear Model Prediction): Biodegrades Fast      
  Biowin3 (Ultimate Biodegradation Timeframe): Days-Weeks      
  Biowin4 (Primary Biodegradation Timeframe): Days      
  Biowin5 (MITI Linear Model Prediction)   : Readily Degradable      
  Biowin6 (MITI Non-Linear Model Prediction): Readily Degradable      
  Biowin7 (Anaerobic Model Prediction): Biodegrades Fast      
  Ready Biodegradability Prediction: YES      
       
------+-----+--------------------------------------------+---------+---------      
 TYPE | NUM |      Biowin1 FRAGMENT DESCRIPTION        | COEFF | VALUE        
------+-----+--------------------------------------------+---------+---------      
 Frag | 1 | Linear C4 terminal chain [CCC-CH3]      | 0.1084 | 0.1084      
 Frag | 1 | Aliphatic acid  [-C(=O)-OH]             | 0.0727 | 0.0727      
 MolWt| * | Molecular Weight Parameter               |        | -0.0954      
 Const| * | Equation Constant                        |        | 0.7475      
============+============================================+=========+=========      
  RESULT  |   Biowin1 (Linear Biodeg Probability)    |        | 0.8333      
============+============================================+=========+=========      
       
------+-----+--------------------------------------------+---------+---------      
 TYPE | NUM |      Biowin2 FRAGMENT DESCRIPTION        | COEFF | VALUE        
------+-----+--------------------------------------------+---------+---------      
 Frag | 1 | Linear C4 terminal chain [CCC-CH3]      | 1.8437 | 1.8437      
 Frag | 1 | Aliphatic acid  [-C(=O)-OH]             | 0.6431 | 0.6431      
 MolWt| * | Molecular Weight Parameter               |        | -2.8446      
============+============================================+=========+=========      
  RESULT  | Biowin2 (Non-Linear Biodeg Probability)  |        | 0.9341      
============+============================================+=========+=========      
       
 A Probability Greater Than or Equal to 0.5 indicates --> Biodegrades Fast      
 A Probability Less Than 0.5 indicates --> Does NOT Biodegrade Fast      
       
------+-----+--------------------------------------------+---------+---------      
 TYPE | NUM |      Biowin3 FRAGMENT DESCRIPTION        | COEFF | VALUE        
------+-----+--------------------------------------------+---------+--------- Fragments    
 Frag | 1 | Linear C4 terminal chain [CCC-CH3]      | 0.2983 | 0.2983 ID 3 26
 Frag | 1 | Aliphatic acid  [-C(=O)-OH]             | 0.3646 | 0.3646 ID 1 10
 MolWt| * | Molecular Weight Parameter               |        | -0.4427      
 Const| * | Equation Constant                        |        | 3.1992      
============+============================================+=========+========= Calculated rating    
  RESULT  | Biowin3 (Survey Model - Ultimate Biodeg) |        | 3.4194 ID 1.44 3.89
============+============================================+=========+=========      
       
------+-----+--------------------------------------------+---------+---------      
 TYPE | NUM |      Biowin4 FRAGMENT DESCRIPTION        | COEFF | VALUE        
------+-----+--------------------------------------------+---------+---------      
 Frag | 1 | Linear C4 terminal chain [CCC-CH3]      | 0.2691 | 0.2691      
 Frag | 1 | Aliphatic acid  [-C(=O)-OH]             | 0.3856 | 0.3856      
 MolWt| * | Molecular Weight Parameter               |        | -0.2890      
 Const| * | Equation Constant                        |        | 3.8477      
============+============================================+=========+=========      
  RESULT  |  Biowin4 (Survey Model - Primary Biodeg) |        | 4.2134      
============+============================================+=========+=========      
       
 Result Classification:  5.00 -> hours    4.00 -> days   3.00 -> weeks      
 (Primary & Ultimate)   2.00 -> months   1.00 -> longer      
       
------+-----+--------------------------------------------+---------+---------      
 TYPE | NUM |      Biowin5 FRAGMENT DESCRIPTION        | COEFF | VALUE        
------+-----+--------------------------------------------+---------+---------      
 Frag | 1 | Aliphatic acid  [-C(=O)-OH]             | 0.3161 | 0.3161      
 Frag | 1 | Methyl [-CH3]                           | 0.0399 | 0.0399      
 Frag | 10 | -CH2- [linear]                          | 0.0255 | 0.2553      
 MolWt| * | Molecular Weight Parameter               |        | -0.3159      
 Const| * | Equation Constant                        |        | 0.5544      
============+============================================+=========+=========      
  RESULT  | Biowin5 (MITI Linear Biodeg Probability) |        | 0.8498      
============+============================================+=========+=========      
       
------+-----+--------------------------------------------+---------+---------      
 TYPE | NUM |      Biowin6 FRAGMENT DESCRIPTION        | COEFF | VALUE        
------+-----+--------------------------------------------+---------+---------      
 Frag | 1 | Aliphatic acid  [-C(=O)-OH]             | 2.0894 | 2.0894      
 Frag | 1 | Methyl [-CH3]                           | 0.2351 | 0.2351      
 Frag | 10 | -CH2- [linear]                          | 0.2345 | 2.3450      
 MolWt| * | Molecular Weight Parameter               |        | -3.4656      
============+============================================+=========+=========      
  RESULT  |Biowin6 (MITI Non-Linear Biodeg Probability)|        | 0.9461      
============+============================================+=========+=========      
       
 A Probability Greater Than or Equal to 0.5 indicates --> Readily Degradable      
 A Probability Less Than 0.5 indicates --> NOT Readily Degradable      
       
       
------+-----+--------------------------------------------+---------+---------      
 TYPE | NUM |      Biowin7 FRAGMENT DESCRIPTION        | COEFF | VALUE        
------+-----+--------------------------------------------+---------+---------      
 Frag | 1 | Linear C4 terminal chain [CCC-CH3]      | -0.3177 | -0.3177      
 Frag | 1 | Aliphatic acid  [-C(=O)-OH]             | 0.1868 | 0.1868      
 Frag | 1 | Methyl [-CH3]                           | -0.0796 | -0.0796      
 Frag | 10 | -CH2- [linear]                          | 0.0260 | 0.2599      
 Const| * | Equation Constant                        |        | 0.8361      
============+============================================+=========+=========      
  RESULT  |  Biowin7 (Anaerobic Linear Biodeg Prob)  |        | 0.8855      
============+============================================+=========+=========      
       
 A Probability Greater Than or Equal to 0.5 indicates --> Biodegrades Fast      
 A Probability Less Than 0.5 indicates --> Does NOT Biodegrade Fast      
       
Ready Biodegradability Prediction: (YES or NO)      
----------------------------------------------      
 Criteria for the YES or NO prediction: If the Biowin3 (ultimate survey      
 model) result is "weeks" or faster (i.e. "days", "days to weeks", or      
 "weeks" AND the Biowin5 (MITI linear model) probability is >= 0.5, then      
 the prediction is YES (readily biodegradable). If this condition is not      
 satisfied, the prediction is NO (not readily biodegradable). This method      
 is based on application of Bayesian analysis to ready biodegradation data      
 (see Help). Biowin5 and 6 also predict ready biodegradability, but for      
 degradation in the OECD301C test only; using data from the Chemicals      
 Evaluation and Research Institute Japan (CERIJ) database.      
       
       
       
SMILES : CCCCCCCC(=O)OC      
CHEM  :       
MOL FOR: C9 H18 O2  MW    
MOL WT : 158.24 ID 53.06 697.65
--------------------------- BIOWIN v4.10 Results ----------------------------      
       
  Biowin1 (Linear Model Prediction)   : Biodegrades Fast      
  Biowin2 (Non-Linear Model Prediction): Biodegrades Fast      
  Biowin3 (Ultimate Biodegradation Timeframe): Days-Weeks      
  Biowin4 (Primary Biodegradation Timeframe): Days      
  Biowin5 (MITI Linear Model Prediction)   : Readily Degradable      
  Biowin6 (MITI Non-Linear Model Prediction): Readily Degradable      
  Biowin7 (Anaerobic Model Prediction): Biodegrades Fast      
  Ready Biodegradability Prediction: YES      
       
------+-----+--------------------------------------------+---------+---------      
 TYPE | NUM |      Biowin1 FRAGMENT DESCRIPTION        | COEFF | VALUE        
------+-----+--------------------------------------------+---------+---------      
 Frag | 1 | Linear C4 terminal chain [CCC-CH3]      | 0.1084 | 0.1084      
 Frag | 1 | Ester  [-C(=O)-O-C]                     | 0.1742 | 0.1742      
 MolWt| * | Molecular Weight Parameter               |        | -0.0753      
 Const| * | Equation Constant                        |        | 0.7475      
============+============================================+=========+=========      
  RESULT  |   Biowin1 (Linear Biodeg Probability)    |        | 0.9548      
============+============================================+=========+=========      
       
------+-----+--------------------------------------------+---------+---------      
 TYPE | NUM |      Biowin2 FRAGMENT DESCRIPTION        | COEFF | VALUE        
------+-----+--------------------------------------------+---------+---------      
 Frag | 1 | Linear C4 terminal chain [CCC-CH3]      | 1.8437 | 1.8437      
 Frag | 1 | Ester  [-C(=O)-O-C]                     | 4.0795 | 4.0795      
 MolWt| * | Molecular Weight Parameter               |        | -2.2470      
============+============================================+=========+=========      
  RESULT  | Biowin2 (Non-Linear Biodeg Probability)  |        | 0.9988      
============+============================================+=========+=========      
       
 A Probability Greater Than or Equal to 0.5 indicates --> Biodegrades Fast      
 A Probability Less Than 0.5 indicates --> Does NOT Biodegrade Fast      
       
------+-----+--------------------------------------------+---------+---------      
 TYPE | NUM |      Biowin3 FRAGMENT DESCRIPTION        | COEFF | VALUE        
------+-----+--------------------------------------------+---------+--------- Fragments    
 Frag | 1 | Linear C4 terminal chain [CCC-CH3]      | 0.2983 | 0.2983 ID 3 26
 Frag | 1 | Ester  [-C(=O)-O-C]                     | 0.1402 | 0.1402 ID 4 25
 MolWt| * | Molecular Weight Parameter               |        | -0.3497      
 Const| * | Equation Constant                        |        | 3.1992      
============+============================================+=========+========= Calculated rating    
  RESULT  | Biowin3 (Survey Model - Ultimate Biodeg) |        | 3.2880 ID 1.44 3.89
============+============================================+=========+=========      
       
------+-----+--------------------------------------------+---------+---------      
 TYPE | NUM |      Biowin4 FRAGMENT DESCRIPTION        | COEFF | VALUE        
------+-----+--------------------------------------------+---------+---------      
 Frag | 1 | Linear C4 terminal chain [CCC-CH3]      | 0.2691 | 0.2691      
 Frag | 1 | Ester  [-C(=O)-O-C]                     | 0.2290 | 0.2290      
 MolWt| * | Molecular Weight Parameter               |        | -0.2283      
 Const| * | Equation Constant                        |        | 3.8477      
============+============================================+=========+=========      
  RESULT  |  Biowin4 (Survey Model - Primary Biodeg) |        | 4.1175      
============+============================================+=========+=========      
       
 Result Classification:  5.00 -> hours    4.00 -> days   3.00 -> weeks      
 (Primary & Ultimate)   2.00 -> months   1.00 -> longer      
       
------+-----+--------------------------------------------+---------+---------      
 TYPE | NUM |      Biowin5 FRAGMENT DESCRIPTION        | COEFF | VALUE        
------+-----+--------------------------------------------+---------+---------      
 Frag | 1 | Ester  [-C(=O)-O-C]                     | 0.2319 | 0.2319      
 Frag | 2 | Methyl [-CH3]                           | 0.0399 | 0.0799      
 Frag | 6 | -CH2- [linear]                          | 0.0255 | 0.1532      
 MolWt| * | Molecular Weight Parameter               |        | -0.2495      
 Const| * | Equation Constant                        |        | 0.5544      
============+============================================+=========+=========      
  RESULT  | Biowin5 (MITI Linear Biodeg Probability) |        | 0.7698      
============+============================================+=========+=========      
       
------+-----+--------------------------------------------+---------+---------      
 TYPE | NUM |      Biowin6 FRAGMENT DESCRIPTION        | COEFF | VALUE        
------+-----+--------------------------------------------+---------+---------      
 Frag | 1 | Ester  [-C(=O)-O-C]                     | 1.5833 | 1.5833      
 Frag | 2 | Methyl [-CH3]                           | 0.2351 | 0.4702      
 Frag | 6 | -CH2- [linear]                          | 0.2345 | 1.4070      
 MolWt| * | Molecular Weight Parameter               |        | -2.7376      
============+============================================+=========+=========      
  RESULT  |Biowin6 (MITI Non-Linear Biodeg Probability)|        | 0.9157      
============+============================================+=========+=========      
       
 A Probability Greater Than or Equal to 0.5 indicates --> Readily Degradable      
 A Probability Less Than 0.5 indicates --> NOT Readily Degradable      
       
       
------+-----+--------------------------------------------+---------+---------      
 TYPE | NUM |      Biowin7 FRAGMENT DESCRIPTION        | COEFF | VALUE        
------+-----+--------------------------------------------+---------+---------      
 Frag | 1 | Linear C4 terminal chain [CCC-CH3]      | -0.3177 | -0.3177      
 Frag | 1 | Ester  [-C(=O)-O-C]                     | 0.1719 | 0.1719      
 Frag | 2 | Methyl [-CH3]                           | -0.0796 | -0.1591      
 Frag | 6 | -CH2- [linear]                          | 0.0260 | 0.1559      
 Const| * | Equation Constant                        |        | 0.8361      
============+============================================+=========+=========      
  RESULT  |  Biowin7 (Anaerobic Linear Biodeg Prob)  |        | 0.6870      
============+============================================+=========+=========      
       
 A Probability Greater Than or Equal to 0.5 indicates --> Biodegrades Fast      
 A Probability Less Than 0.5 indicates --> Does NOT Biodegrade Fast      
       
Ready Biodegradability Prediction: (YES or NO)      
----------------------------------------------      
 Criteria for the YES or NO prediction: If the Biowin3 (ultimate survey      
 model) result is "weeks" or faster (i.e. "days", "days to weeks", or      
 "weeks" AND the Biowin5 (MITI linear model) probability is >= 0.5, then      
 the prediction is YES (readily biodegradable). If this condition is not      
 satisfied, the prediction is NO (not readily biodegradable). This method      
 is based on application of Bayesian analysis to ready biodegradation data      
 (see Help). Biowin5 and 6 also predict ready biodegradability, but for      
 degradation in the OECD301C test only; using data from the Chemicals      
 Evaluation and Research Institute Japan (CERIJ) database.      
       
       
       
SMILES : CCCCCCCCCCCCCCCCCC(=O)OC      
CHEM  :       
MOL FOR: C19 H38 O2  MW    
MOL WT : 298.51 ID 53.06 697.65
--------------------------- BIOWIN v4.10 Results ----------------------------      
       
  Biowin1 (Linear Model Prediction)   : Biodegrades Fast      
  Biowin2 (Non-Linear Model Prediction): Biodegrades Fast      
  Biowin3 (Ultimate Biodegradation Timeframe): Weeks      
  Biowin4 (Primary Biodegradation Timeframe): Days      
  Biowin5 (MITI Linear Model Prediction)   : Readily Degradable      
  Biowin6 (MITI Non-Linear Model Prediction): Readily Degradable      
  Biowin7 (Anaerobic Model Prediction): Biodegrades Fast      
  Ready Biodegradability Prediction: YES      
       
------+-----+--------------------------------------------+---------+---------      
 TYPE | NUM |      Biowin1 FRAGMENT DESCRIPTION        | COEFF | VALUE        
------+-----+--------------------------------------------+---------+---------      
 Frag | 1 | Linear C4 terminal chain [CCC-CH3]      | 0.1084 | 0.1084      
 Frag | 1 | Ester  [-C(=O)-O-C]                     | 0.1742 | 0.1742      
 MolWt| * | Molecular Weight Parameter               |        | -0.1421      
 Const| * | Equation Constant                        |        | 0.7475      
============+============================================+=========+=========      
  RESULT  |   Biowin1 (Linear Biodeg Probability)    |        | 0.8880      
============+============================================+=========+=========      
       
------+-----+--------------------------------------------+---------+---------      
 TYPE | NUM |      Biowin2 FRAGMENT DESCRIPTION        | COEFF | VALUE        
------+-----+--------------------------------------------+---------+---------      
 Frag | 1 | Linear C4 terminal chain [CCC-CH3]      | 1.8437 | 1.8437      
 Frag | 1 | Ester  [-C(=O)-O-C]                     | 4.0795 | 4.0795      
 MolWt| * | Molecular Weight Parameter               |        | -4.2389      
============+============================================+=========+=========      
  RESULT  | Biowin2 (Non-Linear Biodeg Probability)  |        | 0.9909      
============+============================================+=========+=========      
       
 A Probability Greater Than or Equal to 0.5 indicates --> Biodegrades Fast      
 A Probability Less Than 0.5 indicates --> Does NOT Biodegrade Fast      
       
------+-----+--------------------------------------------+---------+---------      
 TYPE | NUM |      Biowin3 FRAGMENT DESCRIPTION        | COEFF | VALUE        
------+-----+--------------------------------------------+---------+--------- Fragments    
 Frag | 1 | Linear C4 terminal chain [CCC-CH3]      | 0.2983 | 0.2983 ID 3 26
 Frag | 1 | Ester  [-C(=O)-O-C]                     | 0.1402 | 0.1402 ID 4 25
 MolWt| * | Molecular Weight Parameter               |        | -0.6597      
 Const| * | Equation Constant                        |        | 3.1992      
============+============================================+=========+========= Calculated rating    
  RESULT  | Biowin3 (Survey Model - Ultimate Biodeg) |        | 2.9780 ID 1.44 3.89
============+============================================+=========+=========      
       
------+-----+--------------------------------------------+---------+---------      
 TYPE | NUM |      Biowin4 FRAGMENT DESCRIPTION        | COEFF | VALUE        
------+-----+--------------------------------------------+---------+---------      
 Frag | 1 | Linear C4 terminal chain [CCC-CH3]      | 0.2691 | 0.2691      
 Frag | 1 | Ester  [-C(=O)-O-C]                     | 0.2290 | 0.2290      
 MolWt| * | Molecular Weight Parameter               |        | -0.4307      
 Const| * | Equation Constant                        |        | 3.8477      
============+============================================+=========+=========      
  RESULT  |  Biowin4 (Survey Model - Primary Biodeg) |        | 3.9151      
============+============================================+=========+=========      
       
 Result Classification:  5.00 -> hours    4.00 -> days   3.00 -> weeks      
 (Primary & Ultimate)   2.00 -> months   1.00 -> longer      
       
------+-----+--------------------------------------------+---------+---------      
 TYPE | NUM |      Biowin5 FRAGMENT DESCRIPTION        | COEFF | VALUE        
------+-----+--------------------------------------------+---------+---------      
 Frag | 1 | Ester  [-C(=O)-O-C]                     | 0.2319 | 0.2319      
 Frag | 2 | Methyl [-CH3]                           | 0.0399 | 0.0799      
 Frag | 16 | -CH2- [linear]                          | 0.0255 | 0.4085      
 MolWt| * | Molecular Weight Parameter               |        | -0.4708      
 Const| * | Equation Constant                        |        | 0.5544      
============+============================================+=========+=========      
  RESULT  | Biowin5 (MITI Linear Biodeg Probability) |        | 0.8039      
============+============================================+=========+=========      
       
------+-----+--------------------------------------------+---------+---------      
 TYPE | NUM |      Biowin6 FRAGMENT DESCRIPTION        | COEFF | VALUE        
------+-----+--------------------------------------------+---------+---------      
 Frag | 1 | Ester  [-C(=O)-O-C]                     | 1.5833 | 1.5833      
 Frag | 2 | Methyl [-CH3]                           | 0.2351 | 0.4702      
 Frag | 16 | -CH2- [linear]                          | 0.2345 | 3.7520      
 MolWt| * | Molecular Weight Parameter               |        | -5.1643      
============+============================================+=========+=========      
  RESULT  |Biowin6 (MITI Non-Linear Biodeg Probability)|        | 0.9092      
============+============================================+=========+=========      
       
 A Probability Greater Than or Equal to 0.5 indicates --> Readily Degradable      
 A Probability Less Than 0.5 indicates --> NOT Readily Degradable      
       
       
------+-----+--------------------------------------------+---------+---------      
 TYPE | NUM |      Biowin7 FRAGMENT DESCRIPTION        | COEFF | VALUE        
------+-----+--------------------------------------------+---------+---------      
 Frag | 1 | Linear C4 terminal chain [CCC-CH3]      | -0.3177 | -0.3177      
 Frag | 1 | Ester  [-C(=O)-O-C]                     | 0.1719 | 0.1719      
 Frag | 2 | Methyl [-CH3]                           | -0.0796 | -0.1591      
 Frag | 16 | -CH2- [linear]                          | 0.0260 | 0.4158      
 Const| * | Equation Constant                        |        | 0.8361      
============+============================================+=========+=========      
  RESULT  |  Biowin7 (Anaerobic Linear Biodeg Prob)  |        | 0.9469      
============+============================================+=========+=========      
       
 A Probability Greater Than or Equal to 0.5 indicates --> Biodegrades Fast      
 A Probability Less Than 0.5 indicates --> Does NOT Biodegrade Fast      
       
Ready Biodegradability Prediction: (YES or NO)      
----------------------------------------------      
 Criteria for the YES or NO prediction: If the Biowin3 (ultimate survey      
 model) result is "weeks" or faster (i.e. "days", "days to weeks", or      
 "weeks" AND the Biowin5 (MITI linear model) probability is >= 0.5, then      
 the prediction is YES (readily biodegradable). If this condition is not      
 satisfied, the prediction is NO (not readily biodegradable). This method      
 is based on application of Bayesian analysis to ready biodegradation data      
 (see Help). Biowin5 and 6 also predict ready biodegradability, but for      
 degradation in the OECD301C test only; using data from the Chemicals      
 Evaluation and Research Institute Japan (CERIJ) database.      
       
       
SMILES : CCCCCCCCC=CCCCCCCCC(=O)OC      
CHEM  :       
MOL FOR: C19 H36 O2  MW    
MOL WT : 296.50 ID 53.06 697.65
--------------------------- BIOWIN v4.10 Results ----------------------------      
       
  Biowin1 (Linear Model Prediction)   : Biodegrades Fast      
  Biowin2 (Non-Linear Model Prediction): Biodegrades Fast      
  Biowin3 (Ultimate Biodegradation Timeframe): Weeks      
  Biowin4 (Primary Biodegradation Timeframe): Days      
  Biowin5 (MITI Linear Model Prediction)   : Readily Degradable      
  Biowin6 (MITI Non-Linear Model Prediction): Readily Degradable      
  Biowin7 (Anaerobic Model Prediction): Biodegrades Fast      
  Ready Biodegradability Prediction: YES      
       
------+-----+--------------------------------------------+---------+---------      
 TYPE | NUM |      Biowin1 FRAGMENT DESCRIPTION        | COEFF | VALUE        
------+-----+--------------------------------------------+---------+---------      
 Frag | 1 | Linear C4 terminal chain [CCC-CH3]      | 0.1084 | 0.1084      
 Frag | 1 | Ester  [-C(=O)-O-C]                     | 0.1742 | 0.1742      
 MolWt| * | Molecular Weight Parameter               |        | -0.1412      
 Const| * | Equation Constant                        |        | 0.7475      
============+============================================+=========+=========      
  RESULT  |   Biowin1 (Linear Biodeg Probability)    |        | 0.8890      
============+============================================+=========+=========      
       
------+-----+--------------------------------------------+---------+---------      
 TYPE | NUM |      Biowin2 FRAGMENT DESCRIPTION        | COEFF | VALUE        
------+-----+--------------------------------------------+---------+---------      
 Frag | 1 | Linear C4 terminal chain [CCC-CH3]      | 1.8437 | 1.8437      
 Frag | 1 | Ester  [-C(=O)-O-C]                     | 4.0795 | 4.0795      
 MolWt| * | Molecular Weight Parameter               |        | -4.2103      
============+============================================+=========+=========      
  RESULT  | Biowin2 (Non-Linear Biodeg Probability)  |        | 0.9912      
============+============================================+=========+=========      
       
 A Probability Greater Than or Equal to 0.5 indicates --> Biodegrades Fast      
 A Probability Less Than 0.5 indicates --> Does NOT Biodegrade Fast      
       
------+-----+--------------------------------------------+---------+---------      
 TYPE | NUM |      Biowin3 FRAGMENT DESCRIPTION        | COEFF | VALUE        
------+-----+--------------------------------------------+---------+--------- Fragments    
 Frag | 1 | Linear C4 terminal chain [CCC-CH3]      | 0.2983 | 0.2983 ID 3 26
 Frag | 1 | Ester  [-C(=O)-O-C]                     | 0.1402 | 0.1402 ID 4 25
 MolWt| * | Molecular Weight Parameter               |        | -0.6552      
 Const| * | Equation Constant                        |        | 3.1992      
============+============================================+=========+========= Calculated rating    
  RESULT  | Biowin3 (Survey Model - Ultimate Biodeg) |        | 2.9825 ID 1.44 3.89
============+============================================+=========+=========      
       
------+-----+--------------------------------------------+---------+---------      
 TYPE | NUM |      Biowin4 FRAGMENT DESCRIPTION        | COEFF | VALUE        
------+-----+--------------------------------------------+---------+---------      
 Frag | 1 | Linear C4 terminal chain [CCC-CH3]      | 0.2691 | 0.2691      
 Frag | 1 | Ester  [-C(=O)-O-C]                     | 0.2290 | 0.2290      
 MolWt| * | Molecular Weight Parameter               |        | -0.4278      
 Const| * | Equation Constant                        |        | 3.8477      
============+============================================+=========+=========      
  RESULT  |  Biowin4 (Survey Model - Primary Biodeg) |        | 3.9180      
============+============================================+=========+=========      
       
 Result Classification:  5.00 -> hours    4.00 -> days   3.00 -> weeks      
 (Primary & Ultimate)   2.00 -> months   1.00 -> longer      
       
------+-----+--------------------------------------------+---------+---------      
 TYPE | NUM |      Biowin5 FRAGMENT DESCRIPTION        | COEFF | VALUE        
------+-----+--------------------------------------------+---------+---------      
 Frag | 1 | Ester  [-C(=O)-O-C]                     | 0.2319 | 0.2319      
 Frag | 2 | Methyl [-CH3]                           | 0.0399 | 0.0799      
 Frag | 14 | -CH2- [linear]                          | 0.0255 | 0.3574      
 Frag | 2 | -C=CH [alkenyl hydrogen]                | -0.0058 | -0.0117      
 MolWt| * | Molecular Weight Parameter               |        | -0.4676      
 Const| * | Equation Constant                        |        | 0.5544      
============+============================================+=========+=========      
  RESULT  | Biowin5 (MITI Linear Biodeg Probability) |        | 0.7443      
============+============================================+=========+=========      
       
------+-----+--------------------------------------------+---------+---------      
 TYPE | NUM |      Biowin6 FRAGMENT DESCRIPTION        | COEFF | VALUE        
------+-----+--------------------------------------------+---------+---------      
 Frag | 1 | Ester  [-C(=O)-O-C]                     | 1.5833 | 1.5833      
 Frag | 2 | Methyl [-CH3]                           | 0.2351 | 0.4702      
 Frag | 14 | -CH2- [linear]                          | 0.2345 | 3.2830      
 Frag | 2 | -C=CH [alkenyl hydrogen]                | -0.0921 | -0.1843      
 MolWt| * | Molecular Weight Parameter               |        | -5.1294      
============+============================================+=========+=========      
  RESULT  |Biowin6 (MITI Non-Linear Biodeg Probability)|        | 0.8436      
============+============================================+=========+=========      
       
 A Probability Greater Than or Equal to 0.5 indicates --> Readily Degradable      
 A Probability Less Than 0.5 indicates --> NOT Readily Degradable      
       
       
------+-----+--------------------------------------------+---------+---------      
 TYPE | NUM |      Biowin7 FRAGMENT DESCRIPTION        | COEFF | VALUE        
------+-----+--------------------------------------------+---------+---------      
 Frag | 1 | Linear C4 terminal chain [CCC-CH3]      | -0.3177 | -0.3177      
 Frag | 1 | Ester  [-C(=O)-O-C]                     | 0.1719 | 0.1719      
 Frag | 2 | Methyl [-CH3]                           | -0.0796 | -0.1591      
 Frag | 14 | -CH2- [linear]                          | 0.0260 | 0.3639      
 Frag | 2 | -C=CH [alkenyl hydrogen]                | -0.0735 | -0.1470      
 Const| * | Equation Constant                        |        | 0.8361      
============+============================================+=========+=========      
  RESULT  |  Biowin7 (Anaerobic Linear Biodeg Prob)  |        | 0.7479      
============+============================================+=========+=========      
       
 A Probability Greater Than or Equal to 0.5 indicates --> Biodegrades Fast      
 A Probability Less Than 0.5 indicates --> Does NOT Biodegrade Fast      
       
Ready Biodegradability Prediction: (YES or NO)      
----------------------------------------------      
 Criteria for the YES or NO prediction: If the Biowin3 (ultimate survey      
 model) result is "weeks" or faster (i.e. "days", "days to weeks", or      
 "weeks" AND the Biowin5 (MITI linear model) probability is >= 0.5, then      
 the prediction is YES (readily biodegradable). If this condition is not      
 satisfied, the prediction is NO (not readily biodegradable). This method      
 is based on application of Bayesian analysis to ready biodegradation data      
 (see Help). Biowin5 and 6 also predict ready biodegradability, but for      
 degradation in the OECD301C test only; using data from the Chemicals      
 Evaluation and Research Institute Japan (CERIJ) database.      
       
       
SMILES : CC(=CCCC(=CCCC(=CCCC=C(C)CCC=C(C)CCC=C(C)C)C)C)C      
CHEM  :       
MOL FOR: C30 H50  MW    
MOL WT : 410.73 ID 53.06 697.65
--------------------------- BIOWIN v4.10 Results ----------------------------      
       
  Biowin1 (Linear Model Prediction)   : Biodegrades Fast      
  Biowin2 (Non-Linear Model Prediction): Does Not Biodegrade Fast      
  Biowin3 (Ultimate Biodegradation Timeframe): Weeks-Months      
  Biowin4 (Primary Biodegradation Timeframe): Days-Weeks      
  Biowin5 (MITI Linear Model Prediction)   : Not Readily Degradable      
  Biowin6 (MITI Non-Linear Model Prediction): Not Readily Degradable      
  Biowin7 (Anaerobic Model Prediction): Does Not Biodegrade Fast      
  Ready Biodegradability Prediction: NO      
       
------+-----+--------------------------------------------+---------+---------      
 TYPE | NUM |      Biowin1 FRAGMENT DESCRIPTION        | COEFF | VALUE        
------+-----+--------------------------------------------+---------+---------      
 MolWt| * | Molecular Weight Parameter               |        | -0.1955      
 Const| * | Equation Constant                        |        | 0.7475      
============+============================================+=========+=========      
  RESULT  |   Biowin1 (Linear Biodeg Probability)    |        | 0.5520      
============+============================================+=========+=========      
       
------+-----+--------------------------------------------+---------+---------      
 TYPE | NUM |      Biowin2 FRAGMENT DESCRIPTION        | COEFF | VALUE        
------+-----+--------------------------------------------+---------+---------      
 MolWt| * | Molecular Weight Parameter               |        | -5.8324      
============+============================================+=========+=========      
  RESULT  | Biowin2 (Non-Linear Biodeg Probability)  |        | 0.0561      
============+============================================+=========+=========      
       
 A Probability Greater Than or Equal to 0.5 indicates --> Biodegrades Fast      
 A Probability Less Than 0.5 indicates --> Does NOT Biodegrade Fast      
       
------+-----+--------------------------------------------+---------+---------      
 TYPE | NUM |      Biowin3 FRAGMENT DESCRIPTION        | COEFF | VALUE        
------+-----+--------------------------------------------+---------+--------- Fragments    
 MolWt| * | Molecular Weight Parameter               |        | -0.9077      
 Const| * | Equation Constant                        |        | 3.1992      
============+============================================+=========+========= Calculated rating    
  RESULT  | Biowin3 (Survey Model - Ultimate Biodeg) |        | 2.2915 ID 1.44 3.89
============+============================================+=========+=========      
       
------+-----+--------------------------------------------+---------+---------      
 TYPE | NUM |      Biowin4 FRAGMENT DESCRIPTION        | COEFF | VALUE        
------+-----+--------------------------------------------+---------+---------      
 MolWt| * | Molecular Weight Parameter               |        | -0.5926      
 Const| * | Equation Constant                        |        | 3.8477      
============+============================================+=========+=========      
  RESULT  |  Biowin4 (Survey Model - Primary Biodeg) |        | 3.2551      
============+============================================+=========+=========      
       
 Result Classification:  5.00 -> hours    4.00 -> days   3.00 -> weeks      
 (Primary & Ultimate)   2.00 -> months   1.00 -> longer      
       
------+-----+--------------------------------------------+---------+---------      
 TYPE | NUM |      Biowin5 FRAGMENT DESCRIPTION        | COEFF | VALUE        
------+-----+--------------------------------------------+---------+---------      
 Frag | 8 | Methyl [-CH3]                           | 0.0399 | 0.3195      
 Frag | 10 | -CH2- [linear]                          | 0.0255 | 0.2553      
 Frag | 6 | -C=CH [alkenyl hydrogen]                | -0.0058 | -0.0350      
 MolWt| * | Molecular Weight Parameter               |        | -0.6477      
 Const| * | Equation Constant                        |        | 0.5544      
============+============================================+=========+=========      
  RESULT  | Biowin5 (MITI Linear Biodeg Probability) |        | 0.4465      
============+============================================+=========+=========      
       
------+-----+--------------------------------------------+---------+---------      
 TYPE | NUM |      Biowin6 FRAGMENT DESCRIPTION        | COEFF | VALUE        
------+-----+--------------------------------------------+---------+---------      
 Frag | 8 | Methyl [-CH3]                           | 0.2351 | 1.8809      
 Frag | 10 | -CH2- [linear]                          | 0.2345 | 2.3450      
 Frag | 6 | -C=CH [alkenyl hydrogen]                | -0.0921 | -0.5528      
 MolWt| * | Molecular Weight Parameter               |        | -7.1057      
============+============================================+=========+=========      
  RESULT  |Biowin6 (MITI Non-Linear Biodeg Probability)|        | 0.1455      
============+============================================+=========+=========      
       
 A Probability Greater Than or Equal to 0.5 indicates --> Readily Degradable      
 A Probability Less Than 0.5 indicates --> NOT Readily Degradable      
       
       
------+-----+--------------------------------------------+---------+---------      
 TYPE | NUM |      Biowin7 FRAGMENT DESCRIPTION        | COEFF | VALUE        
------+-----+--------------------------------------------+---------+---------      
 Frag | 8 | Methyl [-CH3]                           | -0.0796 | -0.6366      
 Frag | 10 | -CH2- [linear]                          | 0.0260 | 0.2599      
 Frag | 6 | -C=CH [alkenyl hydrogen]                | -0.0735 | -0.4411      
 Const| * | Equation Constant                        |        | 0.8361      
============+============================================+=========+=========      
  RESULT  |  Biowin7 (Anaerobic Linear Biodeg Prob)  |        | 0.0183      
============+============================================+=========+=========      
       
 A Probability Greater Than or Equal to 0.5 indicates --> Biodegrades Fast      
 A Probability Less Than 0.5 indicates --> Does NOT Biodegrade Fast      
       
Ready Biodegradability Prediction: (YES or NO)      
----------------------------------------------      
 Criteria for the YES or NO prediction: If the Biowin3 (ultimate survey      
 model) result is "weeks" or faster (i.e. "days", "days to weeks", or      
 "weeks" AND the Biowin5 (MITI linear model) probability is >= 0.5, then      
 the prediction is YES (readily biodegradable). If this condition is not      
 satisfied, the prediction is NO (not readily biodegradable). This method      
 is based on application of Bayesian analysis to ready biodegradation data      
 (see Help). Biowin5 and 6 also predict ready biodegradability, but for      
 degradation in the OECD301C test only; using data from the Chemicals      
 Evaluation and Research Institute Japan (CERIJ) database.      
       
       
SMILES : Oc1cc2c(c(c1C)C)OC(CCCC(CCCC(CCCC(C)C)C)C)(C)CC2      
CHEM  :       
MOL FOR: C28 H48 O2  MW    
MOL WT : 416.69 ID 53.06 697.65
--------------------------- BIOWIN v4.10 Results ----------------------------      
       
  Biowin1 (Linear Model Prediction)   : Biodegrades Fast      
  Biowin2 (Non-Linear Model Prediction): Biodegrades Fast      
  Biowin3 (Ultimate Biodegradation Timeframe): Months      
  Biowin4 (Primary Biodegradation Timeframe): Weeks      
  Biowin5 (MITI Linear Model Prediction)   : Not Readily Degradable      
  Biowin6 (MITI Non-Linear Model Prediction): Not Readily Degradable      
  Biowin7 (Anaerobic Model Prediction): Does Not Biodegrade Fast      
  Ready Biodegradability Prediction: NO      
       
------+-----+--------------------------------------------+---------+---------      
 TYPE | NUM |      Biowin1 FRAGMENT DESCRIPTION        | COEFF | VALUE        
------+-----+--------------------------------------------+---------+---------      
 Frag | 1 | Aromatic alcohol [-OH]                  | 0.1158 | 0.1158      
 Frag | 1 | Carbon with 4 single bonds & no hydrogens | -0.1839 | -0.1839      
 Frag | 1 | Aromatic ether [-O-aromatic carbon]     | 0.1319 | 0.1319      
 Frag | 3 | Alkyl substituent on aromatic ring       | 0.0547 | 0.1640      
 MolWt| * | Molecular Weight Parameter               |        | -0.1984      
 Const| * | Equation Constant                        |        | 0.7475      
============+============================================+=========+=========      
  RESULT  |   Biowin1 (Linear Biodeg Probability)    |        | 0.7770      
============+============================================+=========+=========      
       
------+-----+--------------------------------------------+---------+---------      
 TYPE | NUM |      Biowin2 FRAGMENT DESCRIPTION        | COEFF | VALUE        
------+-----+--------------------------------------------+---------+---------      
 Frag | 1 | Aromatic alcohol [-OH]                  | 0.9086 | 0.9086      
 Frag | 1 | Carbon with 4 single bonds & no hydrogens | -1.7232 | -1.7232      
 Frag | 1 | Aromatic ether [-O-aromatic carbon]     | 2.2483 | 2.2483      
 Frag | 3 | Alkyl substituent on aromatic ring       | 0.5771 | 1.7313      
 MolWt| * | Molecular Weight Parameter               |        | -5.9170      
============+============================================+=========+=========      
  RESULT  | Biowin2 (Non-Linear Biodeg Probability)  |        | 0.5638      
============+============================================+=========+=========      
       
 A Probability Greater Than or Equal to 0.5 indicates --> Biodegrades Fast      
 A Probability Less Than 0.5 indicates --> Does NOT Biodegrade Fast    
       
------+-----+--------------------------------------------+---------+---------      
 TYPE | NUM |      Biowin3 FRAGMENT DESCRIPTION        | COEFF | VALUE        
------+-----+--------------------------------------------+---------+--------- Fragments    
 Frag | 1 | Aromatic alcohol [-OH]                  | 0.0564 | 0.0564 ID 3 21
 Frag | 1 | Carbon with 4 single bonds & no hydrogens | -0.2121 | -0.2121 ID 3 32
 Frag | 1 | Aromatic ether [-O-aromatic carbon]     | -0.0581 | -0.0581 ID 1 11
 Frag | 3 | Alkyl substituent on aromatic ring       | -0.0749 | -0.2246 ID 2 36
 MolWt| * | Molecular Weight Parameter               |        | -0.9208      
 Const| * | Equation Constant                        |        | 3.1992      
============+============================================+=========+========= Calculated rating    
  RESULT  | Biowin3 (Survey Model - Ultimate Biodeg) |        | 1.8399 ID 1.44 3.89
============+============================================+=========+=========      
       
------+-----+--------------------------------------------+---------+---------      
 TYPE | NUM |      Biowin4 FRAGMENT DESCRIPTION        | COEFF | VALUE        
------+-----+--------------------------------------------+---------+---------      
 Frag | 1 | Aromatic alcohol [-OH]                  | 0.0397 | 0.0397      
 Frag | 1 | Carbon with 4 single bonds & no hydrogens | -0.1534 | -0.1534      
 Frag | 1 | Aromatic ether [-O-aromatic carbon]     | 0.0771 | 0.0771      
 Frag | 3 | Alkyl substituent on aromatic ring       | -0.0685 | -0.2056      
 MolWt| * | Molecular Weight Parameter               |        | -0.6012      
 Const| * | Equation Constant                        |        | 3.8477      
============+============================================+=========+=========      
  RESULT  |  Biowin4 (Survey Model - Primary Biodeg) |        | 3.0043      
============+============================================+=========+=========      
       
 Result Classification:  5.00 -> hours    4.00 -> days   3.00 -> weeks      
 (Primary & Ultimate)   2.00 -> months   1.00 -> longer      
       
------+-----+--------------------------------------------+---------+---------      
 TYPE | NUM |      Biowin5 FRAGMENT DESCRIPTION        | COEFF | VALUE        
------+-----+--------------------------------------------+---------+---------      
 Frag | 1 | Aromatic alcohol [-OH]                  | 0.0382 | 0.0382      
 Frag | 1 | Carbon with 4 single bonds & no hydrogens | -0.1201 | -0.1201      
 Frag | 1 | Aromatic ether [-O-aromatic carbon]     | 0.0809 | 0.0809      
 Frag | 2 | Aromatic-CH3                             | 0.0079 | 0.0157      
 Frag | 1 | Aromatic-CH2                             | 0.0268 | 0.0268      
 Frag | 1 | Aromatic-H                               | 0.0004 | 0.0004      
 Frag | 5 | Methyl [-CH3]                           | 0.0399 | 0.1997      
 Frag | 9 | -CH2- [linear]                          | 0.0255 | 0.2298      
 Frag | 3 | -CH-  [linear]                          | -0.0649 | -0.1947      
 Frag | 1 | -CH2- [cyclic]                          | 0.0141 | 0.0141      
 MolWt| * | Molecular Weight Parameter               |        | -0.6571      
 Const| * | Equation Constant                        |        | 0.5544      
============+============================================+=========+=========      
  RESULT  | Biowin5 (MITI Linear Biodeg Probability) |        | 0.1881      
============+============================================+=========+=========      
       
------+-----+--------------------------------------------+---------+---------      
 TYPE | NUM |      Biowin6 FRAGMENT DESCRIPTION        | COEFF | VALUE        
------+-----+--------------------------------------------+---------+---------      
 Frag | 1 | Aromatic alcohol [-OH]                  | 0.2723 | 0.2723      
 Frag | 1 | Carbon with 4 single bonds & no hydrogens | -1.3969 | -1.3969      
 Frag | 1 | Aromatic ether [-O-aromatic carbon]     | 0.5183 | 0.5183      
 Frag | 2 | Aromatic-CH3                             | 0.0623 | 0.1246      
 Frag | 1 | Aromatic-CH2                             | -0.0366 | -0.0366      
 Frag | 1 | Aromatic-H                               | 0.0342 | 0.0342      
 Frag | 5 | Methyl [-CH3]                           | 0.2351 | 1.1755      
 Frag | 9 | -CH2- [linear]                          | 0.2345 | 2.1105      
 Frag | 3 | -CH-  [linear]                          | -0.2977 | -0.8931      
 Frag | 1 | -CH2- [cyclic]                          | 0.1206 | 0.1206      
 MolWt| * | Molecular Weight Parameter               |        | -7.2088      
============+============================================+=========+=========      
  RESULT  |Biowin6 (MITI Non-Linear Biodeg Probability)|        | 0.0288      
============+============================================+=========+=========      
       
 A Probability Greater Than or Equal to 0.5 indicates --> Readily Degradable      
 A Probability Less Than 0.5 indicates --> NOT Readily Degradable      
       
       
------+-----+--------------------------------------------+---------+---------      
 TYPE | NUM |      Biowin7 FRAGMENT DESCRIPTION        | COEFF | VALUE        
------+-----+--------------------------------------------+---------+---------      
 Frag | 1 | Aromatic alcohol [-OH]                  | 0.0807 | 0.0807      
 Frag | 1 | Carbon with 4 single bonds & no hydrogens | -0.3342 | -0.3342      
 Frag | 1 | Aromatic ether [-O-aromatic carbon]     | 0.1780 | 0.1780      
 Frag | 3 | Alkyl substituent on aromatic ring       | -0.1145 | -0.3434      
 Frag | 2 | Aromatic-CH3                             | -0.2573 | -0.5146      
 Frag | 1 | Aromatic-CH2                             | -0.0073 | -0.0073      
 Frag | 1 | Aromatic-H                               | -0.0954 | -0.0954      
 Frag | 5 | Methyl [-CH3]                           | -0.0796 | -0.3979      
 Frag | 9 | -CH2- [linear]                          | 0.0260 | 0.2339      
 Frag | 3 | -CH-  [linear]                          | -0.1659 | -0.4976      
 Frag | 1 | -CH2- [cyclic]                          | -0.1200 | -0.1200      
 Const| * | Equation Constant                        |        | 0.8361      
============+============================================+=========+=========      
  RESULT  |  Biowin7 (Anaerobic Linear Biodeg Prob)  |        | -0.9817      
============+============================================+=========+=========      
       
 A Probability Greater Than or Equal to 0.5 indicates --> Biodegrades Fast      
 A Probability Less Than 0.5 indicates --> Does NOT Biodegrade Fast      
       
Ready Biodegradability Prediction: (YES or NO)      
----------------------------------------------      
 Criteria for the YES or NO prediction: If the Biowin3 (ultimate survey      
 model) result is "weeks" or faster (i.e. "days", "days to weeks", or      
 "weeks" AND the Biowin5 (MITI linear model) probability is >= 0.5, then      
 the prediction is YES (readily biodegradable). If this condition is not      
 satisfied, the prediction is NO (not readily biodegradable). This method      
 is based on application of Bayesian analysis to ready biodegradation data      
 (see Help). Biowin5 and 6 also predict ready biodegradability, but for      
 degradation in the OECD301C test only; using data from the Chemicals      
 Evaluation and Research Institute Japan (CERIJ) database.      
       
       
SMILES : OC(CC(=CCC1C(CC2)C3(C2C(CCC(C(C)C)CC)C)C)C4(C)C1CC3)CC4      
CHEM  :       
MOL FOR: C29 H50 O1  MW    
MOL WT : 414.72 ID 53.06 697.65
--------------------------- BIOWIN v4.10 Results ----------------------------      
       
  Biowin1 (Linear Model Prediction)   : Does Not Biodegrade Fast      
  Biowin2 (Non-Linear Model Prediction): Does Not Biodegrade Fast      
  Biowin3 (Ultimate Biodegradation Timeframe): Months      
  Biowin4 (Primary Biodegradation Timeframe): Weeks      
  Biowin5 (MITI Linear Model Prediction)   : Not Readily Degradable      
  Biowin6 (MITI Non-Linear Model Prediction): Not Readily Degradable      
  Biowin7 (Anaerobic Model Prediction): Does Not Biodegrade Fast      
  Ready Biodegradability Prediction: NO      
       
------+-----+--------------------------------------------+---------+---------      
 TYPE | NUM |      Biowin1 FRAGMENT DESCRIPTION        | COEFF | VALUE        
------+-----+--------------------------------------------+---------+---------      
 Frag | 1 | Aliphatic alcohol [-OH]                 | 0.1587 | 0.1587      
 Frag | 2 | Carbon with 4 single bonds & no hydrogens | -0.1839 | -0.3679      
 MolWt| * | Molecular Weight Parameter               |        | -0.1974      
 Const| * | Equation Constant                        |        | 0.7475      
============+============================================+=========+=========      
  RESULT  |   Biowin1 (Linear Biodeg Probability)    |        | 0.3410      
============+============================================+=========+=========      
       
------+-----+--------------------------------------------+---------+---------      
 TYPE | NUM |      Biowin2 FRAGMENT DESCRIPTION        | COEFF | VALUE        
------+-----+--------------------------------------------+---------+---------      
 Frag | 1 | Aliphatic alcohol [-OH]                 | 1.1178 | 1.1178      
 Frag | 2 | Carbon with 4 single bonds & no hydrogens | -1.7232 | -3.4464      
 MolWt| * | Molecular Weight Parameter               |        | -5.8890      
============+============================================+=========+=========      
  RESULT  | Biowin2 (Non-Linear Biodeg Probability)  |        | 0.0054      
============+============================================+=========+=========      
       
 A Probability Greater Than or Equal to 0.5 indicates --> Biodegrades Fast      
 A Probability Less Than 0.5 indicates --> Does NOT Biodegrade Fast      
       
------+-----+--------------------------------------------+---------+---------      
 TYPE | NUM |      Biowin3 FRAGMENT DESCRIPTION        | COEFF | VALUE        
------+-----+--------------------------------------------+---------+--------- Fragments    
 Frag | 1 | Aliphatic alcohol [-OH]                 | 0.1600 | 0.1600 ID 4 18
 Frag | 2 | Carbon with 4 single bonds & no hydrogens | -0.2121 | -0.4242 ID 3 32
 MolWt| * | Molecular Weight Parameter               |        | -0.9165      
 Const| * | Equation Constant                        |        | 3.1992      
============+============================================+=========+========= Calculated rating    
  RESULT  | Biowin3 (Survey Model - Ultimate Biodeg) |        | 2.0184 ID 1.44 3.89
============+============================================+=========+=========      
       
------+-----+--------------------------------------------+---------+---------      
 TYPE | NUM |      Biowin4 FRAGMENT DESCRIPTION        | COEFF | VALUE        
------+-----+--------------------------------------------+---------+---------      
 Frag | 1 | Aliphatic alcohol [-OH]                 | 0.1294 | 0.1294      
 Frag | 2 | Carbon with 4 single bonds & no hydrogens | -0.1534 | -0.3069      
 MolWt| * | Molecular Weight Parameter               |        | -0.5983      
 Const| * | Equation Constant                        |        | 3.8477      
============+============================================+=========+=========      
  RESULT  |  Biowin4 (Survey Model - Primary Biodeg) |        | 3.0720      
============+============================================+=========+=========      
       
 Result Classification:  5.00 -> hours    4.00 -> days   3.00 -> weeks      
 (Primary & Ultimate)   2.00 -> months   1.00 -> longer      
       
------+-----+--------------------------------------------+---------+---------      
 TYPE | NUM |      Biowin5 FRAGMENT DESCRIPTION        | COEFF | VALUE        
------+-----+--------------------------------------------+---------+---------      
 Frag | 1 | Aliphatic alcohol [-OH]                 | 0.1359 | 0.1359      
 Frag | 2 | Carbon with 4 single bonds & no hydrogens | -0.1201 | -0.2402      
 Frag | 6 | Methyl [-CH3]                           | 0.0399 | 0.2396      
 Frag | 3 | -CH2- [linear]                          | 0.0255 | 0.0766      
 Frag | 3 | -CH-  [linear]                          | -0.0649 | -0.1947      
 Frag | 8 | -CH2- [cyclic]                          | 0.0141 | 0.1129      
 Frag | 5 | -CH - [cyclic]                          | 0.0079 | 0.0395      
 Frag | 1 | -C=CH [alkenyl hydrogen]                | -0.0058 | -0.0058      
 MolWt| * | Molecular Weight Parameter               |        | -0.6540      
 Const| * | Equation Constant                        |        | 0.5544      
============+============================================+=========+=========      
  RESULT  | Biowin5 (MITI Linear Biodeg Probability) |        | 0.0642      
============+============================================+=========+=========      
       
------+-----+--------------------------------------------+---------+---------      
 TYPE | NUM |      Biowin6 FRAGMENT DESCRIPTION        | COEFF | VALUE        
------+-----+--------------------------------------------+---------+---------      
 Frag | 1 | Aliphatic alcohol [-OH]                 | 0.7145 | 0.7145      
 Frag | 2 | Carbon with 4 single bonds & no hydrogens | -1.3969 | -2.7937      
 Frag | 6 | Methyl [-CH3]                           | 0.2351 | 1.4107      
 Frag | 3 | -CH2- [linear]                          | 0.2345 | 0.7035      
 Frag | 3 | -CH-  [linear]                          | -0.2977 | -0.8931      
 Frag | 8 | -CH2- [cyclic]                          | 0.1206 | 0.9646      
 Frag | 5 | -CH - [cyclic]                          | 0.0294 | 0.1472      
 Frag | 1 | -C=CH [alkenyl hydrogen]                | -0.0921 | -0.0921      
 MolWt| * | Molecular Weight Parameter               |        | -7.1747      
============+============================================+=========+=========      
  RESULT  |Biowin6 (MITI Non-Linear Biodeg Probability)|        | 0.0047      
============+============================================+=========+=========      
       
 A Probability Greater Than or Equal to 0.5 indicates --> Readily Degradable      
 A Probability Less Than 0.5 indicates --> NOT Readily Degradable      
       
       
------+-----+--------------------------------------------+---------+---------      
 TYPE | NUM |      Biowin7 FRAGMENT DESCRIPTION        | COEFF | VALUE        
------+-----+--------------------------------------------+---------+---------      
 Frag | 1 | Aliphatic alcohol [-OH]                 | 0.1328 | 0.1328      
 Frag | 2 | Carbon with 4 single bonds & no hydrogens | -0.3342 | -0.6685      
 Frag | 6 | Methyl [-CH3]                           | -0.0796 | -0.4774      
 Frag | 3 | -CH2- [linear]                          | 0.0260 | 0.0780      
 Frag | 3 | -CH-  [linear]                          | -0.1659 | -0.4976      
 Frag | 8 | -CH2- [cyclic]                          | -0.1200 | -0.9601      
 Frag | 5 | -CH - [cyclic]                          | 0.0395 | 0.1973      
 Frag | 1 | -C=CH [alkenyl hydrogen]                | -0.0735 | -0.0735      
 Const| * | Equation Constant                        |        | 0.8361      
============+============================================+=========+=========      
  RESULT  |  Biowin7 (Anaerobic Linear Biodeg Prob)  |        | -1.4330      
============+============================================+=========+=========      
       
 A Probability Greater Than or Equal to 0.5 indicates --> Biodegrades Fast      
 A Probability Less Than 0.5 indicates --> Does NOT Biodegrade Fast      
       
Ready Biodegradability Prediction: (YES or NO)      
----------------------------------------------      
 Criteria for the YES or NO prediction: If the Biowin3 (ultimate survey      
 model) result is "weeks" or faster (i.e. "days", "days to weeks", or      
 "weeks" AND the Biowin5 (MITI linear model) probability is >= 0.5, then      
 the prediction is YES (readily biodegradable). If this condition is not      
 satisfied, the prediction is NO (not readily biodegradable). This method      
 is based on application of Bayesian analysis to ready biodegradation data      
 (see Help). Biowin5 and 6 also predict ready biodegradability, but for      
 degradation in the OECD301C test only; using data from the Chemicals      
 Evaluation and Research Institute Japan (CERIJ) database.      
       
       
SMILES : OC(CC(=CCC1C(CC2)C3(C2C(CCC(C(C)C)CC)C)C)C4(C)C1CC3)CC4      
CHEM  :       
MOL FOR: C29 H50 O1  MW    
MOL WT : 414.72 ID 53.06 697.65
--------------------------- BIOWIN v4.10 Results ----------------------------      
       
  Biowin1 (Linear Model Prediction)   : Does Not Biodegrade Fast      
  Biowin2 (Non-Linear Model Prediction): Does Not Biodegrade Fast      
  Biowin3 (Ultimate Biodegradation Timeframe): Months      
  Biowin4 (Primary Biodegradation Timeframe): Weeks      
  Biowin5 (MITI Linear Model Prediction)   : Not Readily Degradable      
  Biowin6 (MITI Non-Linear Model Prediction): Not Readily Degradable      
  Biowin7 (Anaerobic Model Prediction): Does Not Biodegrade Fast      
  Ready Biodegradability Prediction: NO      
       
------+-----+--------------------------------------------+---------+---------      
 TYPE | NUM |      Biowin1 FRAGMENT DESCRIPTION        | COEFF | VALUE        
------+-----+--------------------------------------------+---------+---------      
 Frag | 1 | Aliphatic alcohol [-OH]                 | 0.1587 | 0.1587      
 Frag | 2 | Carbon with 4 single bonds & no hydrogens | -0.1839 | -0.3679      
 MolWt| * | Molecular Weight Parameter               |        | -0.1974      
 Const| * | Equation Constant                        |        | 0.7475      
============+============================================+=========+=========      
  RESULT  |   Biowin1 (Linear Biodeg Probability)    |        | 0.3410      
============+============================================+=========+=========      
       
------+-----+--------------------------------------------+---------+---------      
 TYPE | NUM |      Biowin2 FRAGMENT DESCRIPTION        | COEFF | VALUE        
------+-----+--------------------------------------------+---------+---------      
 Frag | 1 | Aliphatic alcohol [-OH]                 | 1.1178 | 1.1178      
 Frag | 2 | Carbon with 4 single bonds & no hydrogens | -1.7232 | -3.4464      
 MolWt| * | Molecular Weight Parameter               |        | -5.8890      
============+============================================+=========+=========      
  RESULT  | Biowin2 (Non-Linear Biodeg Probability)  |        | 0.0054      
============+============================================+=========+=========      
       
 A Probability Greater Than or Equal to 0.5 indicates --> Biodegrades Fast      
 A Probability Less Than 0.5 indicates --> Does NOT Biodegrade Fast      
       
------+-----+--------------------------------------------+---------+---------      
 TYPE | NUM |      Biowin3 FRAGMENT DESCRIPTION        | COEFF | VALUE        
------+-----+--------------------------------------------+---------+--------- Fragments    
 Frag | 1 | Aliphatic alcohol [-OH]                 | 0.1600 | 0.1600 ID 4 18
 Frag | 2 | Carbon with 4 single bonds & no hydrogens | -0.2121 | -0.4242 ID 3 32
 MolWt| * | Molecular Weight Parameter               |        | -0.9165      
 Const| * | Equation Constant                        |        | 3.1992      
============+============================================+=========+========= Calculated rating    
  RESULT  | Biowin3 (Survey Model - Ultimate Biodeg) |        | 2.0184 ID 1.44 3.89
============+============================================+=========+=========      
       
------+-----+--------------------------------------------+---------+---------      
 TYPE | NUM |      Biowin4 FRAGMENT DESCRIPTION        | COEFF | VALUE        
------+-----+--------------------------------------------+---------+---------      
 Frag | 1 | Aliphatic alcohol [-OH]                 | 0.1294 | 0.1294      
 Frag | 2 | Carbon with 4 single bonds & no hydrogens | -0.1534 | -0.3069      
 MolWt| * | Molecular Weight Parameter               |        | -0.5983      
 Const| * | Equation Constant                        |        | 3.8477      
============+============================================+=========+=========      
  RESULT  |  Biowin4 (Survey Model - Primary Biodeg) |        | 3.0720      
============+============================================+=========+=========      
       
 Result Classification:  5.00 -> hours    4.00 -> days   3.00 -> weeks      
 (Primary & Ultimate)   2.00 -> months   1.00 -> longer      
       
------+-----+--------------------------------------------+---------+---------      
 TYPE | NUM |      Biowin5 FRAGMENT DESCRIPTION        | COEFF | VALUE        
------+-----+--------------------------------------------+---------+---------      
 Frag | 1 | Aliphatic alcohol [-OH]                 | 0.1359 | 0.1359      
 Frag | 2 | Carbon with 4 single bonds & no hydrogens | -0.1201 | -0.2402      
 Frag | 6 | Methyl [-CH3]                           | 0.0399 | 0.2396      
 Frag | 3 | -CH2- [linear]                          | 0.0255 | 0.0766      
 Frag | 3 | -CH-  [linear]                          | -0.0649 | -0.1947      
 Frag | 8 | -CH2- [cyclic]                          | 0.0141 | 0.1129      
 Frag | 5 | -CH - [cyclic]                          | 0.0079 | 0.0395      
 Frag | 1 | -C=CH [alkenyl hydrogen]                | -0.0058 | -0.0058      
 MolWt| * | Molecular Weight Parameter               |        | -0.6540      
 Const| * | Equation Constant                        |        | 0.5544      
============+============================================+=========+=========      
  RESULT  | Biowin5 (MITI Linear Biodeg Probability) |        | 0.0642      
============+============================================+=========+=========      
       
------+-----+--------------------------------------------+---------+---------      
 TYPE | NUM |      Biowin6 FRAGMENT DESCRIPTION        | COEFF | VALUE        
------+-----+--------------------------------------------+---------+---------      
 Frag | 1 | Aliphatic alcohol [-OH]                 | 0.7145 | 0.7145      
 Frag | 2 | Carbon with 4 single bonds & no hydrogens | -1.3969 | -2.7937      
 Frag | 6 | Methyl [-CH3]                           | 0.2351 | 1.4107      
 Frag | 3 | -CH2- [linear]                          | 0.2345 | 0.7035      
 Frag | 3 | -CH-  [linear]                          | -0.2977 | -0.8931      
 Frag | 8 | -CH2- [cyclic]                          | 0.1206 | 0.9646      
 Frag | 5 | -CH - [cyclic]                          | 0.0294 | 0.1472      
 Frag | 1 | -C=CH [alkenyl hydrogen]                | -0.0921 | -0.0921      
 MolWt| * | Molecular Weight Parameter               |        | -7.1747      
============+============================================+=========+=========      
  RESULT  |Biowin6 (MITI Non-Linear Biodeg Probability)|        | 0.0047      
============+============================================+=========+=========      
       
 A Probability Greater Than or Equal to 0.5 indicates --> Readily Degradable      
 A Probability Less Than 0.5 indicates --> NOT Readily Degradable      
       
       
------+-----+--------------------------------------------+---------+---------      
 TYPE | NUM |      Biowin7 FRAGMENT DESCRIPTION        | COEFF | VALUE        
------+-----+--------------------------------------------+---------+---------      
 Frag | 1 | Aliphatic alcohol [-OH]                 | 0.1328 | 0.1328      
 Frag | 2 | Carbon with 4 single bonds & no hydrogens | -0.3342 | -0.6685      
 Frag | 6 | Methyl [-CH3]                           | -0.0796 | -0.4774      
 Frag | 3 | -CH2- [linear]                          | 0.0260 | 0.0780      
 Frag | 3 | -CH-  [linear]                          | -0.1659 | -0.4976      
 Frag | 8 | -CH2- [cyclic]                          | -0.1200 | -0.9601      
 Frag | 5 | -CH - [cyclic]                          | 0.0395 | 0.1973      
 Frag | 1 | -C=CH [alkenyl hydrogen]                | -0.0735 | -0.0735      
 Const| * | Equation Constant                        |        | 0.8361      
============+============================================+=========+=========      
  RESULT  |  Biowin7 (Anaerobic Linear Biodeg Prob)  |        | -1.4330      
============+============================================+=========+=========      
       
 A Probability Greater Than or Equal to 0.5 indicates --> Biodegrades Fast      
 A Probability Less Than 0.5 indicates --> Does NOT Biodegrade Fast      
       
Ready Biodegradability Prediction: (YES or NO)      
----------------------------------------------      
 Criteria for the YES or NO prediction: If the Biowin3 (ultimate survey      
 model) result is "weeks" or faster (i.e. "days", "days to weeks", or      
 "weeks" AND the Biowin5 (MITI linear model) probability is >= 0.5, then      
 the prediction is YES (readily biodegradable). If this condition is not      
 satisfied, the prediction is NO (not readily biodegradable). This method      
 is based on application of Bayesian analysis to ready biodegradation data      
 (see Help). Biowin5 and 6 also predict ready biodegradability, but for      
 degradation in the OECD301C test only; using data from the Chemicals      
 Evaluation and Research Institute Japan (CERIJ) database.      
       
       
SMILES : CC(C)CCCC(C)CCCC(C)CCCCC(C)CCCC(C)CCCC(C)C      
CHEM  :       
MOL FOR: C30 H62  MW    
MOL WT : 422.83 ID 53.06 697.65
--------------------------- BIOWIN v4.10 Results ----------------------------      
       
  Biowin1 (Linear Model Prediction)   : Biodegrades Fast      
  Biowin2 (Non-Linear Model Prediction): Does Not Biodegrade Fast      
  Biowin3 (Ultimate Biodegradation Timeframe): Weeks-Months      
  Biowin4 (Primary Biodegradation Timeframe): Weeks      
  Biowin5 (MITI Linear Model Prediction)   : Not Readily Degradable      
  Biowin6 (MITI Non-Linear Model Prediction): Not Readily Degradable      
  Biowin7 (Anaerobic Model Prediction): Does Not Biodegrade Fast      
  Ready Biodegradability Prediction: NO      
       
------+-----+--------------------------------------------+---------+---------      
 TYPE | NUM |      Biowin1 FRAGMENT DESCRIPTION        | COEFF | VALUE        
------+-----+--------------------------------------------+---------+---------      
 MolWt| * | Molecular Weight Parameter               |        | -0.2013      
 Const| * | Equation Constant                        |        | 0.7475      
============+============================================+=========+=========      
  RESULT  |   Biowin1 (Linear Biodeg Probability)    |        | 0.5462      
============+============================================+=========+=========      
       
------+-----+--------------------------------------------+---------+---------      
 TYPE | NUM |      Biowin2 FRAGMENT DESCRIPTION        | COEFF | VALUE        
------+-----+--------------------------------------------+---------+---------      
 MolWt| * | Molecular Weight Parameter               |        | -6.0042      
============+============================================+=========+=========      
  RESULT  | Biowin2 (Non-Linear Biodeg Probability)  |        | 0.0476      
============+============================================+=========+=========      
       
 A Probability Greater Than or Equal to 0.5 indicates --> Biodegrades Fast      
 A Probability Less Than 0.5 indicates --> Does NOT Biodegrade Fast      
       
------+-----+--------------------------------------------+---------+---------      
 TYPE | NUM |      Biowin3 FRAGMENT DESCRIPTION        | COEFF | VALUE        
------+-----+--------------------------------------------+---------+--------- Fragments    
 MolWt| * | Molecular Weight Parameter               |        | -0.9344      
 Const| * | Equation Constant                        |        | 3.1992      
============+============================================+=========+========= Calculated rating    
  RESULT  | Biowin3 (Survey Model - Ultimate Biodeg) |        | 2.2648 ID 1.44 3.89
============+============================================+=========+=========      
       
------+-----+--------------------------------------------+---------+---------      
 TYPE | NUM |      Biowin4 FRAGMENT DESCRIPTION        | COEFF | VALUE        
------+-----+--------------------------------------------+---------+---------      
 MolWt| * | Molecular Weight Parameter               |        | -0.6100      
 Const| * | Equation Constant                        |        | 3.8477      
============+============================================+=========+=========      
  RESULT  |  Biowin4 (Survey Model - Primary Biodeg) |        | 3.2377      
============+============================================+=========+=========      
       
 Result Classification:  5.00 -> hours    4.00 -> days   3.00 -> weeks      
 (Primary & Ultimate)   2.00 -> months   1.00 -> longer      
       
------+-----+--------------------------------------------+---------+---------      
 TYPE | NUM |      Biowin5 FRAGMENT DESCRIPTION        | COEFF | VALUE        
------+-----+--------------------------------------------+---------+---------      
 Frag | 8 | Methyl [-CH3]                           | 0.0399 | 0.3195      
 Frag | 16 | -CH2- [linear]                          | 0.0255 | 0.4085      
 Frag | 6 | -CH-  [linear]                          | -0.0649 | -0.3893      
 MolWt| * | Molecular Weight Parameter               |        | -0.6668      
 Const| * | Equation Constant                        |        | 0.5544      
============+============================================+=========+=========      
  RESULT  | Biowin5 (MITI Linear Biodeg Probability) |        | 0.2262      
============+============================================+=========+=========      
       
------+-----+--------------------------------------------+---------+---------      
 TYPE | NUM |      Biowin6 FRAGMENT DESCRIPTION        | COEFF | VALUE        
------+-----+--------------------------------------------+---------+---------      
 Frag | 8 | Methyl [-CH3]                           | 0.2351 | 1.8809      
 Frag | 16 | -CH2- [linear]                          | 0.2345 | 3.7520      
 Frag | 6 | -CH-  [linear]                          | -0.2977 | -1.7862      
 MolWt| * | Molecular Weight Parameter               |        | -7.3149      
============+============================================+=========+=========      
  RESULT  |Biowin6 (MITI Non-Linear Biodeg Probability)|        | 0.1411      
============+============================================+=========+=========      
       
 A Probability Greater Than or Equal to 0.5 indicates --> Readily Degradable      
 A Probability Less Than 0.5 indicates --> NOT Readily Degradable      
       
       
------+-----+--------------------------------------------+---------+---------      
 TYPE | NUM |      Biowin7 FRAGMENT DESCRIPTION        | COEFF | VALUE        
------+-----+--------------------------------------------+---------+---------      
 Frag | 8 | Methyl [-CH3]                           | -0.0796 | -0.6366      
 Frag | 16 | -CH2- [linear]                          | 0.0260 | 0.4158      
 Frag | 6 | -CH-  [linear]                          | -0.1659 | -0.9951      
 Const| * | Equation Constant                        |        | 0.8361      
============+============================================+=========+=========      
  RESULT  |  Biowin7 (Anaerobic Linear Biodeg Prob)  |        | -0.3798      
============+============================================+=========+=========      
       
 A Probability Greater Than or Equal to 0.5 indicates --> Biodegrades Fast      
 A Probability Less Than 0.5 indicates --> Does NOT Biodegrade Fast      
       
Ready Biodegradability Prediction: (YES or NO)      
----------------------------------------------      
 Criteria for the YES or NO prediction: If the Biowin3 (ultimate survey      
 model) result is "weeks" or faster (i.e. "days", "days to weeks", or      
 "weeks" AND the Biowin5 (MITI linear model) probability is >= 0.5, then      
 the prediction is YES (readily biodegradable). If this condition is not      
 satisfied, the prediction is NO (not readily biodegradable). This method      
 is based on application of Bayesian analysis to ready biodegradation data      
 (see Help). Biowin5 and 6 also predict ready biodegradability, but for      
 degradation in the OECD301C test only; using data from the Chemicals      
 Evaluation and Research Institute Japan (CERIJ) database.      
       
       
SMILES : CCCCCCC      
CHEM  :       
MOL FOR: C7 H16  MW    
MOL WT : 100.21 ID 53.06 697.65
--------------------------- BIOWIN v4.10 Results ----------------------------      
       
  Biowin1 (Linear Model Prediction)   : Biodegrades Fast      
  Biowin2 (Non-Linear Model Prediction): Biodegrades Fast      
  Biowin3 (Ultimate Biodegradation Timeframe): Days-Weeks      
  Biowin4 (Primary Biodegradation Timeframe): Days      
  Biowin5 (MITI Linear Model Prediction)   : Readily Degradable      
  Biowin6 (MITI Non-Linear Model Prediction): Readily Degradable      
  Biowin7 (Anaerobic Model Prediction): Does Not Biodegrade Fast      
  Ready Biodegradability Prediction: YES      
       
------+-----+--------------------------------------------+---------+---------      
 TYPE | NUM |      Biowin1 FRAGMENT DESCRIPTION        | COEFF | VALUE        
------+-----+--------------------------------------------+---------+---------      
 Frag | 1 | Linear C4 terminal chain [CCC-CH3]      | 0.1084 | 0.1084      
 MolWt| * | Molecular Weight Parameter               |        | -0.0477      
 Const| * | Equation Constant                        |        | 0.7475      
============+============================================+=========+=========      
  RESULT  |   Biowin1 (Linear Biodeg Probability)    |        | 0.8083      
============+============================================+=========+=========      
       
------+-----+--------------------------------------------+---------+---------      
 TYPE | NUM |      Biowin2 FRAGMENT DESCRIPTION        | COEFF | VALUE        
------+-----+--------------------------------------------+---------+---------      
 Frag | 1 | Linear C4 terminal chain [CCC-CH3]      | 1.8437 | 1.8437      
 MolWt| * | Molecular Weight Parameter               |        | -1.4229      
============+============================================+=========+=========      
  RESULT  | Biowin2 (Non-Linear Biodeg Probability)  |        | 0.9686      
============+============================================+=========+=========      
       
 A Probability Greater Than or Equal to 0.5 indicates --> Biodegrades Fast      
 A Probability Less Than 0.5 indicates --> Does NOT Biodegrade Fast      
       
------+-----+--------------------------------------------+---------+---------      
 TYPE | NUM |      Biowin3 FRAGMENT DESCRIPTION        | COEFF | VALUE        
------+-----+--------------------------------------------+---------+--------- Fragments    
 Frag | 1 | Linear C4 terminal chain [CCC-CH3]      | 0.2983 | 0.2983 ID 3 26
 MolWt| * | Molecular Weight Parameter               |        | -0.2214      
 Const| * | Equation Constant                        |        | 3.1992      
============+============================================+=========+========= Calculated rating    
  RESULT  | Biowin3 (Survey Model - Ultimate Biodeg) |        | 3.2761 ID 1.44 3.89
============+============================================+=========+=========      
       
------+-----+--------------------------------------------+---------+---------      
 TYPE | NUM |      Biowin4 FRAGMENT DESCRIPTION        | COEFF | VALUE        
------+-----+--------------------------------------------+---------+---------      
 Frag | 1 | Linear C4 terminal chain [CCC-CH3]      | 0.2691 | 0.2691      
 MolWt| * | Molecular Weight Parameter               |        | -0.1446      
 Const| * | Equation Constant                        |        | 3.8477      
============+============================================+=========+=========      
  RESULT  |  Biowin4 (Survey Model - Primary Biodeg) |        | 3.9722      
============+============================================+=========+=========      
       
 Result Classification:  5.00 -> hours    4.00 -> days   3.00 -> weeks      
 (Primary & Ultimate)   2.00 -> months   1.00 -> longer      
       
------+-----+--------------------------------------------+---------+---------      
 TYPE | NUM |      Biowin5 FRAGMENT DESCRIPTION        | COEFF | VALUE        
------+-----+--------------------------------------------+---------+---------      
 Frag | 2 | Methyl [-CH3]                           | 0.0399 | 0.0799      
 Frag | 5 | -CH2- [linear]                          | 0.0255 | 0.1276      
 MolWt| * | Molecular Weight Parameter               |        | -0.1580      
 Const| * | Equation Constant                        |        | 0.5544      
============+============================================+=========+=========      
  RESULT  | Biowin5 (MITI Linear Biodeg Probability) |        | 0.6039      
============+============================================+=========+=========      
       
------+-----+--------------------------------------------+---------+---------      
 TYPE | NUM |      Biowin6 FRAGMENT DESCRIPTION        | COEFF | VALUE        
------+-----+--------------------------------------------+---------+---------      
 Frag | 2 | Methyl [-CH3]                           | 0.2351 | 0.4702      
 Frag | 5 | -CH2- [linear]                          | 0.2345 | 1.1725      
 MolWt| * | Molecular Weight Parameter               |        | -1.7336      
============+============================================+=========+=========      
  RESULT  |Biowin6 (MITI Non-Linear Biodeg Probability)|        | 0.8280      
============+============================================+=========+=========      
       
 A Probability Greater Than or Equal to 0.5 indicates --> Readily Degradable      
 A Probability Less Than 0.5 indicates --> NOT Readily Degradable      
       
       
------+-----+--------------------------------------------+---------+---------      
 TYPE | NUM |      Biowin7 FRAGMENT DESCRIPTION        | COEFF | VALUE        
------+-----+--------------------------------------------+---------+---------      
 Frag | 1 | Linear C4 terminal chain [CCC-CH3]      | -0.3177 | -0.3177      
 Frag | 2 | Methyl [-CH3]                           | -0.0796 | -0.1591      
 Frag | 5 | -CH2- [linear]                          | 0.0260 | 0.1299      
 Const| * | Equation Constant                        |        | 0.8361      
============+============================================+=========+=========      
  RESULT  |  Biowin7 (Anaerobic Linear Biodeg Prob)  |        | 0.4892      
============+============================================+=========+=========      
       
 A Probability Greater Than or Equal to 0.5 indicates --> Biodegrades Fast      
 A Probability Less Than 0.5 indicates --> Does NOT Biodegrade Fast      
       
Ready Biodegradability Prediction: (YES or NO)      
----------------------------------------------      
 Criteria for the YES or NO prediction: If the Biowin3 (ultimate survey      
 model) result is "weeks" or faster (i.e. "days", "days to weeks", or      
 "weeks" AND the Biowin5 (MITI linear model) probability is >= 0.5, then      
 the prediction is YES (readily biodegradable). If this condition is not      
 satisfied, the prediction is NO (not readily biodegradable). This method      
 is based on application of Bayesian analysis to ready biodegradation data      
 (see Help). Biowin5 and 6 also predict ready biodegradability, but for      
 degradation in the OECD301C test only; using data from the Chemicals      
 Evaluation and Research Institute Japan (CERIJ) database.      
Conclusions:
Using the EQC default assumptions in Level III Fugacity Model, the degradation half-life in sediment values for the constituents were predicted to range from 77.9 to 541.7 days.

Executive summary:

The degradation half-life in sediment value for the test substance,‘squalene-rich fraction obtained from vegetable oil deodorizer distillate by transesterification, crystallisation and vacuum distillation’, was estimated using the Level III Fugacity Model (EQC Default) (EPI Suite v4.11). Since the test substance is a UVCB constituting of 2-6% glycerides, vegetable-oil, mono- and di-, 5-8% fatty acids, vegetable-oil; 9-15% fatty acids, vegetable-oil, Me esters; 15-55% squalene, 5-8% tocopherols, 12-20% plant sterols as well as plant sterol esters (which will hydrolyse to plant sterols) and 10-15% long chain hydrocarbons (C27 and C33 or C34), the degradation half-life values in sediment were estimated for the individual substances representative of the major components. SMILES codes were used as the input parameter for the degradation half-life predictions. Using the EQC default assumptions in Level III Fugacity Model, the degradation half-life in sediment values for the constituents were predicted to range from 77.9 to 541.7 days (US EPA, 2019). On comparing the domain descriptors, all fifteen (15) constituents were found to meet the structural fragments and calculated ratings domain criteria, however two (2) out of the fifteen (15) constituents did not meet the MW cut offs criteria as defined in the BIOWIN user guide of EPISuite, whose results are used for extrapolating the half-lives. Therefore, the predictions are considered to be accurate with medium uncertainty or reliable with moderate confidence. Overall, considering the range of sediment half-life values for the constituents, the test substance is not expected to be biodegradable in sediment and fulfils the P and vP criteria according to the REACH Technical Guidance Document Chapter R.11 (Table R.11—1) as well as in Section 1 of Annex XIII to the REACH Regulation.

Endpoint:
biodegradation in water: simulation testing on ultimate degradation in surface water
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
Justification for type of information:
QSAR prediction from a well-known and acknowledged tool. See below under ‘attached background material section’ for QPRF including domain evaluation.
Qualifier:
according to guideline
Guideline:
other: REACH guidance on QSARs: Chapter R.6. QSARs and grouping of chemicals
Principles of method if other than guideline:
Since the test substance ‘squalene-rich fraction obtained from vegetable oil deodorizer distillate by transesterification, crystallisation and vacuum distillation’ is a UVCB constituting of 2-6% glycerides, vegetable-oil, mono- and di-, 5-8% fatty acids, vegetable-oil; 9-15% fatty acids, vegetable-oil, Me esters; 15-55% squalene, 5-8% tocopherols, 12-20% plant sterols as well as plant sterol esters (which will hydrolyse to plan sterols) and 10-15% long chain hydrocarbons (C27 and C33 or C34), the degradation half-life values in water were estimated for the individual substances representative of the major components using level III fugacity model (EQC Default) of EPI SuiteTM.
GLP compliance:
no
Key result
Compartment:
water
DT50:
ca. 8.7 - ca. 60 d
Remarks on result:
other: (using Level III Fugacity Model: (EQC Default) of EPI Suite TM v.4.11)
Transformation products:
no

Results

Category name of constituents

Constituent name#

BIOWIN3 model calculated ratings

Fugacity model
water half-life (days)

Domain evaluation

Glycerides, vegetable-oil

Trioctanoin

3.4746

8.7

ID - MW, structural fragments, calculated ratings

Tristearin

2.5447

37.5

OD - MW, ID - structural fragments and calculated ratings

Triolein

2.5581

37.5

OD - MW, ID - structural fragments and calculated ratings

Glycerides, vegetable-oil, mono- and di-

Glycerol 1,3-dilaurate*

3.227

15.0

ID - MW, structural fragments, calculated ratings

Glycerol monolaurate*

3.3513

8.7

ID - MW, structural fragments, calculated ratings

Fatty acids, vegetable-oil

Lauric acid*

3.4194

8.7

ID - MW, structural fragments, calculated ratings

Fatty acids, vegetable-oil, Me esters

Methyl caprylate

3.288

8.7

ID - MW, structural fragments, calculated ratings

Methyl stearate

2.978

15.0

ID - MW, structural fragments, calculated ratings

Methyl oleate

2.9825

15.0

ID - MW, structural fragments, calculated ratings

Squalene

Squalene

2.2915

37.5

ID - MW and calculated ratings, no structural fragments in BIOWIN model results

Vitamin E

alpha-tocopherol*

1.8399

60.0

ID - MW, structural fragments, calculated ratings

Plant sterols and plant sterol esters (which will hydrolyse to plan sterols)

beta-sitosterol (as sterol)*

2.0184

60.0

ID - MW, structural fragments, calculated ratings

beta-sitosterol (as sterol ester)*

2.0184

60.0

ID - MW, structural fragments, calculated ratings

Long chain hydrocarbons (C27 and C33 or C34)

2,6,10,15,19,23hexamethyltetracosane

2.2648

37.5

ID - MW and calculated ratings, no structural fragments in BIOWIN model results

Heptane

Heptane

3.2761

8.7

ID - MW, structural fragments, calculated ratings

#Representative structures for each category of constituents has been considered for the QSAR modelling

*constituents with ionic functional groups

MW: molecular weight; ID: in domain; OD: out domain

<
SMILES : CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC      
CHEM  :       
MOL FOR: C27 H50 O6  MW    
MOL WT : 470.70 ID 53.06 697.65
--------------------------- BIOWIN v4.10 Results ----------------------------      
       
  Biowin1 (Linear Model Prediction)   : Biodegrades Fast      
  Biowin2 (Non-Linear Model Prediction): Biodegrades Fast      
  Biowin3 (Ultimate Biodegradation Timeframe): Days-Weeks      
  Biowin4 (Primary Biodegradation Timeframe): Hours-Days      
  Biowin5 (MITI Linear Model Prediction)   : Readily Degradable      
  Biowin6 (MITI Non-Linear Model Prediction): Readily Degradable      
  Biowin7 (Anaerobic Model Prediction): Biodegrades Fast      
  Ready Biodegradability Prediction: YES      
       
------+-----+--------------------------------------------+---------+---------      
 TYPE | NUM |      Biowin1 FRAGMENT DESCRIPTION        | COEFF | VALUE        
------+-----+--------------------------------------------+---------+---------      
 Frag | 3 | Linear C4 terminal chain [CCC-CH3]      | 0.1084 | 0.3253      
 Frag | 3 | Ester  [-C(=O)-O-C]                     | 0.1742 | 0.5225      
 MolWt| * | Molecular Weight Parameter               |        | -0.2241      
 Const| * | Equation Constant                        |        | 0.7475      
============+============================================+=========+=========      
  RESULT  |   Biowin1 (Linear Biodeg Probability)    |        | 1.3713      
============+============================================+=========+=========      
       
------+-----+--------------------------------------------+---------+---------      
 TYPE | NUM |      Biowin2 FRAGMENT DESCRIPTION        | COEFF | VALUE        
------+-----+--------------------------------------------+---------+---------      
 Frag | 3 | Linear C4 terminal chain [CCC-CH3]      | 1.8437 | 5.5311      
 Frag | 3 | Ester  [-C(=O)-O-C]                     | 4.0795 | 12.2385      
 MolWt| * | Molecular Weight Parameter               |        | -6.6839      
============+============================================+=========+=========      
  RESULT  | Biowin2 (Non-Linear Biodeg Probability)  |        | 1.0000      
============+============================================+=========+=========      
       
 A Probability Greater Than or Equal to 0.5 indicates --> Biodegrades Fast      
 A Probability Less Than 0.5 indicates --> Does NOT Biodegrade Fast      
       
------+-----+--------------------------------------------+---------+---------      
 TYPE | NUM |      Biowin3 FRAGMENT DESCRIPTION        | COEFF | VALUE        
------+-----+--------------------------------------------+---------+--------- Fragments    
 Frag | 3 | Linear C4 terminal chain [CCC-CH3]      | 0.2983 | 0.8950 ID 3 26
 Frag | 3 | Ester  [-C(=O)-O-C]                     | 0.1402 | 0.4206 ID 4 25
 MolWt| * | Molecular Weight Parameter               |        | -1.0402      
 Const| * | Equation Constant                        |        | 3.1992      
============+============================================+=========+========= Calculated rating    
  RESULT  | Biowin3 (Survey Model - Ultimate Biodeg) |        | 3.4746 ID 1.44 3.89
============+============================================+=========+=========      
       
------+-----+--------------------------------------------+---------+---------      
 TYPE | NUM |      Biowin4 FRAGMENT DESCRIPTION        | COEFF | VALUE        
------+-----+--------------------------------------------+---------+---------      
 Frag | 3 | Linear C4 terminal chain [CCC-CH3]      | 0.2691 | 0.8072      
 Frag | 3 | Ester  [-C(=O)-O-C]                     | 0.2290 | 0.6869      
 MolWt| * | Molecular Weight Parameter               |        | -0.6791      
 Const| * | Equation Constant                        |        | 3.8477      
============+============================================+=========+=========      
  RESULT  |  Biowin4 (Survey Model - Primary Biodeg) |        | 4.6627      
============+============================================+=========+=========      
       
 Result Classification:  5.00 -> hours    4.00 -> days   3.00 -> weeks      
 (Primary & Ultimate)   2.00 -> months   1.00 -> longer      
       
------+-----+--------------------------------------------+---------+---------      
 TYPE | NUM |      Biowin5 FRAGMENT DESCRIPTION        | COEFF | VALUE        
------+-----+--------------------------------------------+---------+---------      
 Frag | 3 | Ester  [-C(=O)-O-C]                     | 0.2319 | 0.6957      
 Frag | 3 | Methyl [-CH3]                           | 0.0399 | 0.1198      
 Frag | 20 | -CH2- [linear]                          | 0.0255 | 0.5106      
 Frag | 1 | -CH-  [linear]                          | -0.0649 | -0.0649      
 MolWt| * | Molecular Weight Parameter               |        | -0.7423      
 Const| * | Equation Constant                        |        | 0.5544      
============+============================================+=========+=========      
  RESULT  | Biowin5 (MITI Linear Biodeg Probability) |        | 1.0733      
============+============================================+=========+=========      
       
------+-----+--------------------------------------------+---------+---------      
 TYPE | NUM |      Biowin6 FRAGMENT DESCRIPTION        | COEFF | VALUE        
------+-----+--------------------------------------------+---------+---------      
 Frag | 3 | Ester  [-C(=O)-O-C]                     | 1.5833 | 4.7498      
 Frag | 3 | Methyl [-CH3]                           | 0.2351 | 0.7053      
 Frag | 20 | -CH2- [linear]                          | 0.2345 | 4.6900      
 Frag | 1 | -CH-  [linear]                          | -0.2977 | -0.2977      
 MolWt| * | Molecular Weight Parameter               |        | -8.1430      
============+============================================+=========+=========      
  RESULT  |Biowin6 (MITI Non-Linear Biodeg Probability)|        | 0.9666      
============+============================================+=========+=========      
       
 A Probability Greater Than or Equal to 0.5 indicates --> Readily Degradable      
 A Probability Less Than 0.5 indicates --> NOT Readily Degradable      
       
       
------+-----+--------------------------------------------+---------+---------      
 TYPE | NUM |      Biowin7 FRAGMENT DESCRIPTION        | COEFF | VALUE        
------+-----+--------------------------------------------+---------+---------      
 Frag | 3 | Linear C4 terminal chain [CCC-CH3]      | -0.3177 | -0.9532      
 Frag | 3 | Ester  [-C(=O)-O-C]                     | 0.1719 | 0.5156      
 Frag | 3 | Methyl [-CH3]                           | -0.0796 | -0.2387      
 Frag | 20 | -CH2- [linear]                          | 0.0260 | 0.5198      
 Frag | 1 | -CH-  [linear]                          | -0.1659 | -0.1659      
 Const| * | Equation Constant                        |        | 0.8361      
============+============================================+=========+=========      
  RESULT  |  Biowin7 (Anaerobic Linear Biodeg Prob)  |        | 0.5137      
============+============================================+=========+=========      
       
 A Probability Greater Than or Equal to 0.5 indicates --> Biodegrades Fast      
 A Probability Less Than 0.5 indicates --> Does NOT Biodegrade Fast      
       
Ready Biodegradability Prediction: (YES or NO)      
----------------------------------------------      
 Criteria for the YES or NO prediction: If the Biowin3 (ultimate survey      
 model) result is "weeks" or faster (i.e. "days", "days to weeks", or      
 "weeks" AND the Biowin5 (MITI linear model) probability is >= 0.5, then      
 the prediction is YES (readily biodegradable). If this condition is not      
 satisfied, the prediction is NO (not readily biodegradable). This method      
 is based on application of Bayesian analysis to ready biodegradation data      
 (see Help). Biowin5 and 6 also predict ready biodegradability, but for      
 degradation in the OECD301C test only; using data from the Chemicals      
 Evaluation and Research Institute Japan (CERIJ) database.      
       
       
SMILES : O=C(CCCCCCCCCCCCCCCCC)OC(COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCC      
        CCCCC      
CHEM  :       
MOL FOR: C57 H110 O6  MW    
MOL WT : 891.51 OD 53.06 697.65
--------------------------- BIOWIN v4.10 Results ----------------------------      
       
  Biowin1 (Linear Model Prediction)   : Biodegrades Fast      
  Biowin2 (Non-Linear Model Prediction): Biodegrades Fast      
  Biowin3 (Ultimate Biodegradation Timeframe): Weeks-Months      
  Biowin4 (Primary Biodegradation Timeframe): Days      
  Biowin5 (MITI Linear Model Prediction)   : Readily Degradable      
  Biowin6 (MITI Non-Linear Model Prediction): Readily Degradable      
  Biowin7 (Anaerobic Model Prediction): Biodegrades Fast      
  Ready Biodegradability Prediction: NO      
       
------+-----+--------------------------------------------+---------+---------      
 TYPE | NUM |      Biowin1 FRAGMENT DESCRIPTION        | COEFF | VALUE        
------+-----+--------------------------------------------+---------+---------      
 Frag | 3 | Linear C4 terminal chain [CCC-CH3]      | 0.1084 | 0.3253      
 Frag | 3 | Ester  [-C(=O)-O-C]                     | 0.1742 | 0.5225      
 MolWt| * | Molecular Weight Parameter               |        | -0.4244      
 Const| * | Equation Constant                        |        | 0.7475      
============+============================================+=========+=========      
  RESULT  |   Biowin1 (Linear Biodeg Probability)    |        | 1.1710      
============+============================================+=========+=========      
       
------+-----+--------------------------------------------+---------+---------      
 TYPE | NUM |      Biowin2 FRAGMENT DESCRIPTION        | COEFF | VALUE        
------+-----+--------------------------------------------+---------+---------      
 Frag | 3 | Linear C4 terminal chain [CCC-CH3]      | 1.8437 | 5.5311      
 Frag | 3 | Ester  [-C(=O)-O-C]                     | 4.0795 | 12.2385      
 MolWt| * | Molecular Weight Parameter               |        |-12.6594      
============+============================================+=========+=========      
  RESULT  | Biowin2 (Non-Linear Biodeg Probability)  |        | 0.9997      
============+============================================+=========+=========      
       
 A Probability Greater Than or Equal to 0.5 indicates --> Biodegrades Fast      
 A Probability Less Than 0.5 indicates --> Does NOT Biodegrade Fast      
       
------+-----+--------------------------------------------+---------+---------      
 TYPE | NUM |      Biowin3 FRAGMENT DESCRIPTION        | COEFF | VALUE        
------+-----+--------------------------------------------+---------+--------- Fragments    
 Frag | 3 | Linear C4 terminal chain [CCC-CH3]      | 0.2983 | 0.8950 ID 3 26
 Frag | 3 | Ester  [-C(=O)-O-C]                     | 0.1402 | 0.4206 ID 4 25
 MolWt| * | Molecular Weight Parameter               |        | -1.9701      
 Const| * | Equation Constant                        |        | 3.1992      
============+============================================+=========+========= Calculated rating    
  RESULT  | Biowin3 (Survey Model - Ultimate Biodeg) |        | 2.5447 ID 1.44 3.89
============+============================================+=========+=========      
       
------+-----+--------------------------------------------+---------+---------      
 TYPE | NUM |      Biowin4 FRAGMENT DESCRIPTION        | COEFF | VALUE        
------+-----+--------------------------------------------+---------+---------      
 Frag | 3 | Linear C4 terminal chain [CCC-CH3]      | 0.2691 | 0.8072      
 Frag | 3 | Ester  [-C(=O)-O-C]                     | 0.2290 | 0.6869      
 MolWt| * | Molecular Weight Parameter               |        | -1.2862      
 Const| * | Equation Constant                        |        | 3.8477      
============+============================================+=========+=========      
  RESULT  |  Biowin4 (Survey Model - Primary Biodeg) |        | 4.0556      
============+============================================+=========+=========      
       
 Result Classification:  5.00 -> hours    4.00 -> days   3.00 -> weeks      
 (Primary & Ultimate)   2.00 -> months   1.00 -> longer      
       
------+-----+--------------------------------------------+---------+---------      
 TYPE | NUM |      Biowin5 FRAGMENT DESCRIPTION        | COEFF | VALUE        
------+-----+--------------------------------------------+---------+---------      
 Frag | 3 | Ester  [-C(=O)-O-C]                     | 0.2319 | 0.6957      
 Frag | 3 | Methyl [-CH3]                           | 0.0399 | 0.1198      
 Frag | 50 | -CH2- [linear]                          | 0.0255 | 1.2765      
 Frag | 1 | -CH-  [linear]                          | -0.0649 | -0.0649      
 MolWt| * | Molecular Weight Parameter               |        | -1.4059      
 Const| * | Equation Constant                        |        | 0.5544      
============+============================================+=========+=========      
  RESULT  | Biowin5 (MITI Linear Biodeg Probability) |        | 1.1756      
============+============================================+=========+=========      
       
------+-----+--------------------------------------------+---------+---------      
 TYPE | NUM |      Biowin6 FRAGMENT DESCRIPTION        | COEFF | VALUE        
------+-----+--------------------------------------------+---------+---------      
 Frag | 3 | Ester  [-C(=O)-O-C]                     | 1.5833 | 4.7498      
 Frag | 3 | Methyl [-CH3]                           | 0.2351 | 0.7053      
 Frag | 50 | -CH2- [linear]                          | 0.2345 | 11.7250      
 Frag | 1 | -CH-  [linear]                          | -0.2977 | -0.2977      
 MolWt| * | Molecular Weight Parameter               |        |-15.4231      
============+============================================+=========+=========      
  RESULT  |Biowin6 (MITI Non-Linear Biodeg Probability)|        | 0.9578      
============+============================================+=========+=========      
       
 A Probability Greater Than or Equal to 0.5 indicates --> Readily Degradable      
 A Probability Less Than 0.5 indicates --> NOT Readily Degradable      
       
       
------+-----+--------------------------------------------+---------+---------      
 TYPE | NUM |      Biowin7 FRAGMENT DESCRIPTION        | COEFF | VALUE        
------+-----+--------------------------------------------+---------+---------      
 Frag | 3 | Linear C4 terminal chain [CCC-CH3]      | -0.3177 | -0.9532      
 Frag | 3 | Ester  [-C(=O)-O-C]                     | 0.1719 | 0.5156      
 Frag | 3 | Methyl [-CH3]                           | -0.0796 | -0.2387      
 Frag | 50 | -CH2- [linear]                          | 0.0260 | 1.2995      
 Frag | 1 | -CH-  [linear]                          | -0.1659 | -0.1659      
 Const| * | Equation Constant                        |        | 0.8361      
============+============================================+=========+=========      
  RESULT  |  Biowin7 (Anaerobic Linear Biodeg Prob)  |        | 1.2934      
============+============================================+=========+=========      
       
 A Probability Greater Than or Equal to 0.5 indicates --> Biodegrades Fast      
 A Probability Less Than 0.5 indicates --> Does NOT Biodegrade Fast