Squalene-rich fraction obtained from vegetable oil deodorizer distillate by transesterification, crystallisation and vacuum distillation

Biodegradation in soil

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

biodegradation in soil: 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 were estimated for the individual substances representative of the major components, using level III fugacity model (EQC default) from EPI Suite.

Key result

DT50:

ca. 17.3 - ca. 120 d

Remarks on result:

other: (using Level III Fugacity Model (EQC Default) from EPI SuiteTM v.4.11)

Transformation products:

not specified

Results

Table 1: Prediction results and domain evaluations

Category name of constituents	Constituent name#	BIOWIN3 model calculated ratings	Fugacity model Soil half-life (days)	Domain evaluation
Glycerides, vegetable-oil	Trioctanoin	3.4746	17.3	ID - MW, structural fragments, calculated ratings
	Tristearin	2.5447	75.0	OD - MW, ID - structural fragments and calculated ratings
	Triolein	2.5581	75.0	OD - MW, ID - structural fragments and calculated ratings
Glycerides, vegetable-oil, mono- and di-	Glycerol 1,3-dilaurate*	3.227	30.0	ID - MW, structural fragments, calculated ratings
	Glycerol monolaurate*	3.3513	17.3	ID - MW, structural fragments, calculated ratings
Fatty acids, vegetable-oil	Lauric acid*	3.4194	17.3	ID - MW, structural fragments, calculated ratings
Fatty acids, vegetable-oil, Me esters	Methyl caprylate	3.288	17.3	ID - MW, structural fragments, calculated ratings
	Methyl stearate	2.978	30.0	ID - MW, structural fragments, calculated ratings
	Methyl oleate	2.9825	30.0	ID - MW, structural fragments, calculated ratings
Squalene	Squalene	2.2915	75.0	ID - MW and calculated ratings, no structural fragments in BIOWIN model results
Vitamin E	alpha-tocopherol*	1.8399	120.0	ID - MW, structural fragments, calculated ratings
Plant sterols and plant sterol esters (which will hydrolyse to plan sterols)	beta-sitosterol (as sterol)*	2.0184	120.0	ID - MW, structural fragments, calculated ratings
	beta-sitosterol (as sterol ester)*	2.0184	120.0	ID - MW, structural fragments, calculated ratings
Long chain hydrocarbons (C27 and C33 or C34)	2,6,10,15,19,23‐hexamethyltetracosane	2.2648	75.0	ID - MW and calculated ratings, no structural fragments in BIOWIN model results
Heptane	Heptane	3.2761	17.3	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 assumptios in Level III fugacity model, the soil degradation half-life values for the constituents of the test substance were predicted to range from 17.3 to 120 days.

Executive summary:

The degradation half-life in soil 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 were estimated for the individual substances representative of the major components. SMILES codes were used as the input parameter for the predictions. Using the EQC default assumptions in Level III Fugacity Model, the soil degradation half-life values for the constituents of the test substance were predicted to range from 17.3 to 120 days (US EPA, 2019). On comparing with 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 predicted half-life values in soil, the test substance meets the persistence (‘P’) criteria for 3 out of 15 constituents, but none of them meet the very persistent (‘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; indicating an overall low persistence potential.

Reference 2

Endpoint:

biodegradation in soil: simulation testing

Data waiving:

exposure considerations

Justification for data waiving:

other:

Reason / purpose for cross-reference:

data waiving: supporting information

Description of key information

Using the EQC default assumptions in Level III Fugacity Model, the soil degradation half-life values for the constituents of the test substance were predicted to range from 17.3 to 120 days, suggesting an overall low persistence potential. Further, given the very low water solubility and intermediate use of the test substance, no direct and indirect exposure of the test substance to the environment is expected, indicating lack of persistence potential. ​

Key value for chemical safety assessment

Half-life in soil:

120 d

Additional information

The degradation half-life in soil 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 SuiteTM 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 were estimated for the individual substances representative of the major components. SMILES codes were used as the input parameter for the predictions. Using the EQC default assumptions in Level III Fugacity Model, the soil degradation half-life values for the constituents of the test substance were predicted to range from 17.3 to 120 days (US EPA, 2019). On comparing with 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 predicted half-life values in soil, the test substance meets the persistence (‘P’) criteria for 3 out of 15 constituents, but none of them meet the very persistent (‘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; indicating an overall low persistence potential.

However, given the very low water solubility and intermediate use of the test substance, no direct and indirect exposure of the test substance to the environment is expected, indicating lack of persistence potential.