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EC number: 947-766-0 | CAS number: -
Environmental fate & pathways
Biodegradation in soil
Currently viewing:
Administrative data
Link to relevant study record(s)
- 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 and falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- QSAR prediction from an well known and acknowledged tool.
- 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:
- The degradation half life values in soil were estimated for the constituents. Level III Fugacity Model (EQC Default) was used for the degradation half life in soil predictions.
- Key result
- DT50:
- ca. 30 d
- Remarks on result:
- other: Level III Fugacity Model: (EQC Default) estimation
- Transformation products:
- not specified
- Conclusions:
- Using the Level III Fugacity Model (EQC Default), the degradation half-life in soil values for the constituents of the test substance was predicted to be 30 days.
- Executive summary:
The degradation half-life in soil value for the test substance was estimated using the Level III Fugacity Model (EQC Default) (EPI Suite v4.11). The degradation half-life in soil values were estimated for the individual components. SMILES codes were used as the input parameter for the degradation half-life in soil estimation for the individual constituents. Using the Level III Fugacity Model (EQC Default), the degradation half-life in soil values for the constituents of the test substance was predicted to be 30 days (US EPA, 2021). On comparing, all of the three constituents meet the calculated rating domain criteria, molecular weight and structural fragments domain cut-off criteria. Given that the predictions of the individual constituents were completely within domain for the parameters, the uncertainty in the accuracy of the QSAR predictions are overall considered to be low. Overall, considering the range of individual degradation half-life in soil predictions values for the constituents, the test substance is expected to be biodegradable in soil and does not fulfil the P or 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.
Reference
Results:
Constituents |
BIOWIN3 model calculated ratings |
Soil biodegradation half life by level III fugacity model (days) |
Domain evaluation |
1 |
2.9547 |
30 |
ID - MW, structural fragments, calculated ratings |
2 |
2.8971 |
30 |
ID - MW, structural fragments, calculated ratings |
3 |
2.8927 |
30 |
ID - MW, structural fragments, calculated ratings |
ID: in domain; MW: molecular weight
| SMILES : CCCCCCCCCCCCCCCCN(H)(C)(CCO)CCCN(H)(C)(CCO)CCO | |||
| CHEM : | |||
| MOL FOR: C27 H62 N2 O3 | |||
| MOL WT : 462.81 | 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 | 3 | Aliphatic alcohol [-OH] | 0.1587 | 0.4762 | |||
| MolWt| * | Molecular Weight Parameter | | -0.2203 | |||
| Const| * | Equation Constant | | 0.7475 | |||
| ============+============================================+=========+========= | |||
| RESULT | Biowin1 (Linear Biodeg Probability) | | 1.1118 | |||
| ============+============================================+=========+========= | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin2 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 1 | Linear C4 terminal chain [CCC-CH3] | 1.8437 | 1.8437 | |||
| Frag | 3 | Aliphatic alcohol [-OH] | 1.1178 | 3.3534 | |||
| MolWt| * | Molecular Weight Parameter | | -6.5719 | |||
| ============+============================================+=========+========= | |||
| RESULT | Biowin2 (Non-Linear Biodeg Probability) | | 0.8367 | |||
| ============+============================================+=========+========= | |||
| 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 | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 1 | Linear C4 terminal chain [CCC-CH3] | 0.2983 | 0.2983 | ID | 3 | |
| Frag | 3 | Aliphatic alcohol [-OH] | 0.1600 | 0.4799 | ID | 3 | |
| MolWt| * | Molecular Weight Parameter | | -1.0227 | |||
| Const| * | Equation Constant | | 3.1992 | |||
| ============+============================================+=========+========= | Ratings | ||
| RESULT | Biowin3 (Survey Model - Ultimate Biodeg) | | 2.9547 | 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 | 3 | Aliphatic alcohol [-OH] | 0.1294 | 0.3883 | |||
| MolWt| * | Molecular Weight Parameter | | -0.6677 | |||
| Const| * | Equation Constant | | 3.8477 | |||
| ============+============================================+=========+========= | |||
| RESULT | Biowin4 (Survey Model - Primary Biodeg) | | 3.8374 | |||
| ============+============================================+=========+========= | |||
| 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 | Aliphatic alcohol [-OH] | 0.1359 | 0.4077 | |||
| Frag | 3 | Methyl [-CH3] | 0.0399 | 0.1198 | |||
| Frag | 24 | -CH2- [linear] | 0.0255 | 0.6127 | |||
| Frag | 1 | Quaternary amine | -0.0553 | -0.0553 | |||
| MolWt| * | Molecular Weight Parameter | | -0.7298 | |||
| Const| * | Equation Constant | | 0.5544 | |||
| ============+============================================+=========+========= | |||
| RESULT | Biowin5 (MITI Linear Biodeg Probability) | | 0.9095 | |||
| ============+============================================+=========+========= | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin6 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 3 | Aliphatic alcohol [-OH] | 0.7145 | 2.1434 | |||
| Frag | 3 | Methyl [-CH3] | 0.2351 | 0.7053 | |||
| Frag | 24 | -CH2- [linear] | 0.2345 | 5.6280 | |||
| Frag | 1 | Quaternary amine | -0.2508 | -0.2508 | |||
| MolWt| * | Molecular Weight Parameter | | -8.0066 | |||
| ============+============================================+=========+========= | |||
| RESULT |Biowin6 (MITI Non-Linear Biodeg Probability)| | 0.8678 | |||
| ============+============================================+=========+========= | |||
| 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 | 3 | Aliphatic alcohol [-OH] | 0.1328 | 0.3983 | |||
| Frag | 3 | Methyl [-CH3] | -0.0796 | -0.2387 | |||
| Frag | 24 | -CH2- [linear] | 0.0260 | 0.6238 | |||
| Frag | 1 | Quaternary amine | -0.4377 | -0.4377 | |||
| Const| * | Equation Constant | | 0.8361 | |||
| ============+============================================+=========+========= | |||
| RESULT | Biowin7 (Anaerobic Linear Biodeg Prob) | | 0.8640 | |||
| ============+============================================+=========+========= | |||
| 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=CCCCCCCCCN(H)(C)(CCO)CCCN(H)(C)(CCO)CCO | |||
| CHEM : | |||
| MOL FOR: C29 H66 N2 O3 | |||
| MOL WT : 490.86 | 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 | 3 | Aliphatic alcohol [-OH] | 0.1587 | 0.4762 | |||
| MolWt| * | Molecular Weight Parameter | | -0.2337 | |||
| Const| * | Equation Constant | | 0.7475 | |||
| ============+============================================+=========+========= | |||
| RESULT | Biowin1 (Linear Biodeg Probability) | | 1.0985 | |||
| ============+============================================+=========+========= | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin2 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 1 | Linear C4 terminal chain [CCC-CH3] | 1.8437 | 1.8437 | |||
| Frag | 3 | Aliphatic alcohol [-OH] | 1.1178 | 3.3534 | |||
| MolWt| * | Molecular Weight Parameter | | -6.9702 | |||
| ============+============================================+=========+========= | |||
| RESULT | Biowin2 (Non-Linear Biodeg Probability) | | 0.7748 | |||
| ============+============================================+=========+========= | |||
| 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 | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 1 | Linear C4 terminal chain [CCC-CH3] | 0.2983 | 0.2983 | ID | 3 | |
| Frag | 3 | Aliphatic alcohol [-OH] | 0.1600 | 0.4799 | ID | 3 | |
| MolWt| * | Molecular Weight Parameter | | -1.0847 | |||
| Const| * | Equation Constant | | 3.1992 | |||
| ============+============================================+=========+========= | Ratings | ||
| RESULT | Biowin3 (Survey Model - Ultimate Biodeg) | | 2.8927 | 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 | 3 | Aliphatic alcohol [-OH] | 0.1294 | 0.3883 | |||
| MolWt| * | Molecular Weight Parameter | | -0.7082 | |||
| Const| * | Equation Constant | | 3.8477 | |||
| ============+============================================+=========+========= | |||
| RESULT | Biowin4 (Survey Model - Primary Biodeg) | | 3.7970 | |||
| ============+============================================+=========+========= | |||
| 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 | Aliphatic alcohol [-OH] | 0.1359 | 0.4077 | |||
| Frag | 3 | Methyl [-CH3] | 0.0399 | 0.1198 | |||
| Frag | 26 | -CH2- [linear] | 0.0255 | 0.6638 | |||
| Frag | 1 | Quaternary amine | -0.0553 | -0.0553 | |||
| MolWt| * | Molecular Weight Parameter | | -0.7741 | |||
| Const| * | Equation Constant | | 0.5544 | |||
| ============+============================================+=========+========= | |||
| RESULT | Biowin5 (MITI Linear Biodeg Probability) | | 0.9163 | |||
| ============+============================================+=========+========= | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin6 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 3 | Aliphatic alcohol [-OH] | 0.7145 | 2.1434 | |||
| Frag | 3 | Methyl [-CH3] | 0.2351 | 0.7053 | |||
| Frag | 26 | -CH2- [linear] | 0.2345 | 6.0970 | |||
| Frag | 1 | Quaternary amine | -0.2508 | -0.2508 | |||
| MolWt| * | Molecular Weight Parameter | | -8.4919 | |||
| ============+============================================+=========+========= | |||
| RESULT |Biowin6 (MITI Non-Linear Biodeg Probability)| | 0.8659 | |||
| ============+============================================+=========+========= | |||
| 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 | 3 | Aliphatic alcohol [-OH] | 0.1328 | 0.3983 | |||
| Frag | 3 | Methyl [-CH3] | -0.0796 | -0.2387 | |||
| Frag | 26 | -CH2- [linear] | 0.0260 | 0.6757 | |||
| Frag | 1 | Quaternary amine | -0.4377 | -0.4377 | |||
| Const| * | Equation Constant | | 0.8361 | |||
| ============+============================================+=========+========= | |||
| RESULT | Biowin7 (Anaerobic Linear Biodeg Prob) | | 0.9160 | |||
| ============+============================================+=========+========= | |||
| 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 : CCCCCCCCCCCCCCCCCCN(H)(C)(CCO)CCCN(H)(C)(CCO)CCO | |||
| CHEM : | |||
| MOL FOR: C29 H66 N2 O3 | |||
| MOL WT : 490.86 | 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 | 3 | Aliphatic alcohol [-OH] | 0.1587 | 0.4762 | |||
| MolWt| * | Molecular Weight Parameter | | -0.2337 | |||
| Const| * | Equation Constant | | 0.7475 | |||
| ============+============================================+=========+========= | |||
| RESULT | Biowin1 (Linear Biodeg Probability) | | 1.0985 | |||
| ============+============================================+=========+========= | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin2 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 1 | Linear C4 terminal chain [CCC-CH3] | 1.8437 | 1.8437 | |||
| Frag | 3 | Aliphatic alcohol [-OH] | 1.1178 | 3.3534 | |||
| MolWt| * | Molecular Weight Parameter | | -6.9702 | |||
| ============+============================================+=========+========= | |||
| RESULT | Biowin2 (Non-Linear Biodeg Probability) | | 0.7748 | |||
| ============+============================================+=========+========= | |||
| 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 | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 1 | Linear C4 terminal chain [CCC-CH3] | 0.2983 | 0.2983 | ID | 3 | |
| Frag | 3 | Aliphatic alcohol [-OH] | 0.1600 | 0.4799 | ID | 3 | |
| MolWt| * | Molecular Weight Parameter | | -1.0847 | |||
| Const| * | Equation Constant | | 3.1992 | |||
| ============+============================================+=========+========= | Ratings | ||
| RESULT | Biowin3 (Survey Model - Ultimate Biodeg) | | 2.8927 | 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 | 3 | Aliphatic alcohol [-OH] | 0.1294 | 0.3883 | |||
| MolWt| * | Molecular Weight Parameter | | -0.7082 | |||
| Const| * | Equation Constant | | 3.8477 | |||
| ============+============================================+=========+========= | |||
| RESULT | Biowin4 (Survey Model - Primary Biodeg) | | 3.7970 | |||
| ============+============================================+=========+========= | |||
| 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 | Aliphatic alcohol [-OH] | 0.1359 | 0.4077 | |||
| Frag | 3 | Methyl [-CH3] | 0.0399 | 0.1198 | |||
| Frag | 26 | -CH2- [linear] | 0.0255 | 0.6638 | |||
| Frag | 1 | Quaternary amine | -0.0553 | -0.0553 | |||
| MolWt| * | Molecular Weight Parameter | | -0.7741 | |||
| Const| * | Equation Constant | | 0.5544 | |||
| ============+============================================+=========+========= | |||
| RESULT | Biowin5 (MITI Linear Biodeg Probability) | | 0.9163 | |||
| ============+============================================+=========+========= | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin6 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 3 | Aliphatic alcohol [-OH] | 0.7145 | 2.1434 | |||
| Frag | 3 | Methyl [-CH3] | 0.2351 | 0.7053 | |||
| Frag | 26 | -CH2- [linear] | 0.2345 | 6.0970 | |||
| Frag | 1 | Quaternary amine | -0.2508 | -0.2508 | |||
| MolWt| * | Molecular Weight Parameter | | -8.4919 | |||
| ============+============================================+=========+========= | |||
| RESULT |Biowin6 (MITI Non-Linear Biodeg Probability)| | 0.8659 | |||
| ============+============================================+=========+========= | |||
| 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 | 3 | Aliphatic alcohol [-OH] | 0.1328 | 0.3983 | |||
| Frag | 3 | Methyl [-CH3] | -0.0796 | -0.2387 | |||
| Frag | 26 | -CH2- [linear] | 0.0260 | 0.6757 | |||
| Frag | 1 | Quaternary amine | -0.4377 | -0.4377 | |||
| Const| * | Equation Constant | | 0.8361 | |||
| ============+============================================+=========+========= | |||
| RESULT | Biowin7 (Anaerobic Linear Biodeg Prob) | | 0.9160 | |||
| ============+============================================+=========+========= | |||
| 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. | |||
| 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. |
Description of key information
Overall, considering the range of individual degradation half-life in soil predictions values for the constituents, the test substance is expected to be biodegradable in soil and does not fulfil the P or 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.
Key value for chemical safety assessment
- Half-life in soil:
- 30 d
- at the temperature of:
- 25 °C
Additional information
The degradation half-life in soil value for the test substance was estimated using the Level III Fugacity Model (EQC Default) (EPI Suite v4.11). The degradation half-life in soil values were estimated for the individual components. SMILES codes were used as the input parameter for the degradation half-life in soil estimation for the individual constituents. Using the Level III Fugacity Model (EQC Default), the degradation half-life in soil values for the constituents of the test substance was predicted to be 30 days (US EPA, 2021). On comparing, all of the three constituents meet the calculated rating domain criteria, molecular weight and structural fragments domain cut-off criteria. Given that the predictions of the individual constituents were completely within domain for the parameters, the uncertainty in the accuracy of the QSAR predictions are overall considered to be low. Overall, considering the range of individual degradation half-life in soil predictions values for the constituents, the test substance is expected to be biodegradable in soil and does not fulfil the P or 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.
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
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