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EC number: 213-691-0 | CAS number: 1002-69-3
Biodegradation in water: screening tests
Administrative data
- Endpoint:
- biodegradation in water: ready biodegradability
- Type of information:
- (Q)SAR
- Adequacy of study:
- other information
- 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 limited documentation / justification
Data source
Reference
- Reference Type:
- other: QSAR-tool
- Title:
- Estimation Program Interface EPI Suite (TM) v4.11: BIOWIN (v4.10)
- Author:
- United States Environmental Protection Agency, Washington, DC, USA.
- Bibliographic source:
- http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm
Materials and methods
- Principles of method if other than guideline:
- BIOWIN contains seven separate models. Version 4.10 designates these models as follows:
Probability of Rapid Biodegradation:
Biowin1: linear regression probability model
Biowin2: nonlinear regression probability model
Expert Survey Biodegradation:
Biowin3: expert survey ultimate biodegradation model
Biowin4: expert survey primary biodegradation model
MITI* Biodegradation Probability:
Biowin5: MITI linear regression model
Biowin6: MITI nonlinear regression model
Anaerobic Biodegradation Probability
Biowin7: anaerobic biodegradation model - GLP compliance:
- no
Results and discussion
Any other information on results incl. tables
BIOWIN (v4.10) Program Results:
==============================
SMILES : CCCCCCCCCCCL
CHEM :
MOL FOR: C10 H21 CL1
MOL WT : 176.73
--------------------------- 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) : Biodegrades Fast
Biowin6 (MITI Non-Linear Model Prediction): Biodegrades Fast
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 chloride [-CL] | -0.1114 | -0.1114
MolWt| * | Molecular Weight Parameter | | -0.0841
Const| * | Equation Constant | | 0.7475
============+============================================+=========+=========
RESULT | Biowin1 (Linear Biodeg Probability) | | 0.6604
============+============================================+=========+=========
------+-----+--------------------------------------------+---------+---------
TYPE | NUM | Biowin2 FRAGMENT DESCRIPTION | COEFF | VALUE
------+-----+--------------------------------------------+---------+---------
Frag | 1 | Linear C4 terminal chain [CCC-CH3] | 1.8437 | 1.8437
Frag | 1 | Aliphatic chloride [-CL] | -1.8528 | -1.8528
MolWt| * | Molecular Weight Parameter | | -2.5096
============+============================================+=========+=========
RESULT | Biowin2 (Non-Linear Biodeg Probability) | | 0.6201
============+============================================+=========+=========
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
Frag | 1 | Aliphatic chloride [-CL] | -0.1732 | -0.1732
MolWt| * | Molecular Weight Parameter | | -0.3906
Const| * | Equation Constant | | 3.1992
============+============================================+=========+=========
RESULT | Biowin3 (Survey Model - Ultimate Biodeg) | | 2.9338
============+============================================+=========+=========
------+-----+--------------------------------------------+---------+---------
TYPE | NUM | Biowin4 FRAGMENT DESCRIPTION | COEFF | VALUE
------+-----+--------------------------------------------+---------+---------
Frag | 1 | Linear C4 terminal chain [CCC-CH3] | 0.2691 | 0.2691
Frag | 1 | Aliphatic chloride [-CL] | -0.1006 | -0.1006
MolWt| * | Molecular Weight Parameter | | -0.2550
Const| * | Equation Constant | | 3.8477
============+============================================+=========+=========
RESULT | Biowin4 (Survey Model - Primary Biodeg) | | 3.7612
============+============================================+=========+=========
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 chloride [-CL] | 0.0011 | 0.0011
Frag | 1 | Methyl [-CH3] | 0.0004 | 0.0004
Frag | 9 | -CH2- [linear] | 0.0494 | 0.4447
MolWt| * | Molecular Weight Parameter | | -0.5258
Const| * | Equation Constant | | 0.7121
============+============================================+=========+=========
RESULT | Biowin5 (MITI Linear Biodeg Probability) | | 0.6326
============+============================================+=========+=========
------+-----+--------------------------------------------+---------+---------
TYPE | NUM | Biowin6 FRAGMENT DESCRIPTION | COEFF | VALUE
------+-----+--------------------------------------------+---------+---------
Frag | 1 | Aliphatic chloride [-CL] | -0.6391 | -0.6391
Frag | 1 | Methyl [-CH3] | 0.0194 | 0.0194
Frag | 9 | -CH2- [linear] | 0.4295 | 3.8654
MolWt| * | Molecular Weight Parameter | | -5.1020
============+============================================+=========+=========
RESULT |Biowin6 (MITI Non-Linear Biodeg Probability)| | 0.6614
============+============================================+=========+=========
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 chloride [-CL] | -0.0147 | -0.0147
Frag | 1 | Methyl [-CH3] | -0.0796 | -0.0796
Frag | 9 | -CH2- [linear] | 0.0260 | 0.2339
Const| * | Equation Constant | | 0.8361
============+============================================+=========+=========
RESULT | Biowin7 (Anaerobic Linear Biodeg Prob) | | 0.6580
============+============================================+=========+=========
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.
Applicant's summary and conclusion
- Validity criteria fulfilled:
- not applicable
- Interpretation of results:
- readily biodegradable
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