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EC number: 222-179-6 | CAS number: 3378-72-1
Biodegradation in water: screening tests
Administrative data
Link to relevant study record(s)
- Endpoint:
- biodegradation in water: ready biodegradability
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting 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 limited documentation / justification
- Justification for type of information:
- Estimated data are obtained from a reliable (Q)SAR program developed and validated by the United States Environmental Protection Agency (U.S. EPA).
- Principles of method if other than guideline:
- Estimated data are obtained from a reliable (Q)SAR program developed and validated by the United States Environmental Protection Agency (U.S. EPA). This program is included in the OECD (Q)SAR Toolbox for use in filling REACH data gaps.
- GLP compliance:
- no
- Specific details on test material used for the study:
- SMILES Notation: N(C(C)(C)C)Cc(cccc1)c1
Chemical Name: Benzenemethanamine, N-(1,1-dimethylethyl)-
Molecular Formula: C11 H17 N1
Molecular weight: 163.26 - Interpretation of results:
- not readily biodegradable
- Conclusions:
- The substance was predicted to undergo primary degradation in the timeframe of days to weeks and to undergo ultimate degradability in the timeframe of weeks to months. Therefore, the substance was predicted to be not readily biodegradable.
Reference
BIOWIN (v4.10) Program Results:
==============================
SMILES : N(C(C)(C)C)Cc(cccc1)c1
CHEM : Benzenemethanamine, N-(1,1-dimethylethyl)-
MOL FOR: C11 H17 N1
MOL WT : 163.26
--------------------------- 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-Weeks
Biowin5 (MITI Linear Model Prediction) : Does Not Biodegrade Fast
Biowin6 (MITI Non-Linear Model Prediction): Does Not Biodegrade Fast
Biowin7 (Anaerobic Model Prediction): Does Not Biodegrade Fast
Ready Biodegradability Prediction: NO
------+-----+--------------------------------------------+---------+---------
TYPE | NUM | Biowin1 FRAGMENT DESCRIPTION | COEFF | VALUE
------+-----+--------------------------------------------+---------+---------
Frag | 1 | Carbon with 4 single bonds & no hydrogens | -0.1839 | -0.1839
Frag | 1 | Aliphatic amine [-NH2 or -NH-] | 0.1538 | 0.1538
Frag | 1 | Unsubstituted phenyl group (C6H5-) | 0.1281 | 0.1281
MolWt| * | Molecular Weight Parameter | | -0.0777
Const| * | Equation Constant | | 0.7475
============+============================================+=========+=========
RESULT | Biowin1 (Linear Biodeg Probability) | | 0.7678
============+============================================+=========+=========
------+-----+--------------------------------------------+---------+---------
TYPE | NUM | Biowin2 FRAGMENT DESCRIPTION | COEFF | VALUE
------+-----+--------------------------------------------+---------+---------
Frag | 1 | Carbon with 4 single bonds & no hydrogens | -1.7232 | -1.7232
Frag | 1 | Aliphatic amine [-NH2 or -NH-] | 1.1099 | 1.1099
Frag | 1 | Unsubstituted phenyl group (C6H5-) | 1.7991 | 1.7991
MolWt| * | Molecular Weight Parameter | | -2.3184
============+============================================+=========+=========
RESULT | Biowin2 (Non-Linear Biodeg Probability) | | 0.8672
============+============================================+=========+=========
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 | Carbon with 4 single bonds & no hydrogens | -0.2121 | -0.2121
Frag | 1 | Aliphatic amine [-NH2 or -NH-] | 0.0244 | 0.0244
Frag | 1 | Unsubstituted phenyl group (C6H5-) | 0.0220 | 0.0220
MolWt| * | Molecular Weight Parameter | | -0.3608
Const| * | Equation Constant | | 3.1992
============+============================================+=========+=========
RESULT | Biowin3 (Survey Model - Ultimate Biodeg) | | 2.6727
============+============================================+=========+=========
------+-----+--------------------------------------------+---------+---------
TYPE | NUM | Biowin4 FRAGMENT DESCRIPTION | COEFF | VALUE
------+-----+--------------------------------------------+---------+---------
Frag | 1 | Carbon with 4 single bonds & no hydrogens | -0.1534 | -0.1534
Frag | 1 | Aliphatic amine [-NH2 or -NH-] | 0.0433 | 0.0433
Frag | 1 | Unsubstituted phenyl group (C6H5-) | 0.0049 | 0.0049
MolWt| * | Molecular Weight Parameter | | -0.2356
Const| * | Equation Constant | | 3.8477
============+============================================+=========+=========
RESULT | Biowin4 (Survey Model - Primary Biodeg) | | 3.5069
============+============================================+=========+=========
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 | Carbon with 4 single bonds & no hydrogens | 0.0676 | 0.0676
Frag | 1 | Aliphatic amine [-NH2 or -NH-] | 0.0333 | 0.0333
Frag | 1 | Aromatic-CH2 | -0.0557 | -0.0557
Frag | 5 | Aromatic-H | 0.0082 | 0.0411
Frag | 3 | Methyl [-CH3] | 0.0004 | 0.0012
MolWt| * | Molecular Weight Parameter | | -0.4857
Const| * | Equation Constant | | 0.7121
============+============================================+=========+=========
RESULT | Biowin5 (MITI Linear Biodeg Probability) | | 0.3140
============+============================================+=========+=========
------+-----+--------------------------------------------+---------+---------
TYPE | NUM | Biowin6 FRAGMENT DESCRIPTION | COEFF | VALUE
------+-----+--------------------------------------------+---------+---------
Frag | 1 | Carbon with 4 single bonds & no hydrogens | 0.3990 | 0.3990
Frag | 1 | Aliphatic amine [-NH2 or -NH-] | -0.2845 | -0.2845
Frag | 1 | Aromatic-CH2 | -0.1246 | -0.1246
Frag | 5 | Aromatic-H | 0.1201 | 0.6007
Frag | 3 | Methyl [-CH3] | 0.0194 | 0.0583
MolWt| * | Molecular Weight Parameter | | -4.7133
============+============================================+=========+=========
RESULT |Biowin6 (MITI Non-Linear Biodeg Probability)| | 0.1767
============+============================================+=========+=========
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 | Carbon with 4 single bonds & no hydrogens | -0.3342 | -0.3342
Frag | 1 | Aliphatic amine [-NH2 or -NH-] | 0.1773 | 0.1773
Frag | 1 | Unsubstituted phenyl group (C6H5-) | 0.2182 | 0.2182
Frag | 1 | Aromatic-CH2 | -0.0073 | -0.0073
Frag | 5 | Aromatic-H | -0.0954 | -0.4772
Frag | 3 | Methyl [-CH3] | -0.0796 | -0.2387
Const| * | Equation Constant | | 0.8361
============+============================================+=========+=========
RESULT | Biowin7 (Anaerobic Linear Biodeg Prob) | | 0.1741
============+============================================+=========+=========
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.
Description of key information
Key value for chemical safety assessment
Additional information
A ready biodegradability prediction was obtained from BIOWIN v4.11, a model contained within EPI Suite, a reliable (Q)SAR program developed and validated by the United States Environmental Protection Agency (U.S. EPA). This program is included in the OECD (Q)SAR Toolbox for use in filling REACH data gaps. The model predicted that the substance is not readily biodegradable.
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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