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EC number: 941-031-8 | CAS number: -
Biodegradation in water: screening tests
Administrative data
- Endpoint:
- biodegradation in water: ready biodegradability
- Type of information:
- calculation (if not (Q)SAR)
- Remarks:
- Migrated phrase: estimated by calculation
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Accepted calculation method; substance is within applicability domain of the model (based on molecular weight).
Data source
Referenceopen allclose all
- Reference Type:
- other: EPI Suite calculation
- Title:
- Unnamed
- Year:
- 2 014
- Reference Type:
- other: Estimation software
- Title:
- Estimation Programs Interface Suite for Microsoft Windows, v4.11
- Author:
- US EPA
- Year:
- 2 012
- Bibliographic source:
- United States Environmental Protection Agency, Washington, DC, USA
Materials and methods
- Principles of method if other than guideline:
- Prediction of ready biodegradability based on EPI Suite v4.11 BIOWIN v4.10.
Test material
- Reference substance name:
- 5,6-dihydro-4-methyl-2-(2-methylpropyl)-2H-pyran
- EC Number:
- 261-952-2
- EC Name:
- 5,6-dihydro-4-methyl-2-(2-methylpropyl)-2H-pyran
- Cas Number:
- 59848-65-6
- Molecular formula:
- C10H18O
- IUPAC Name:
- 6-isobutyl-4-methyl-3,6-dihydro-2H-pyran
- Reference substance name:
- 3,6-dihydro-4-methyl-2-(2-methylpropyl)-2H-pyran
- EC Number:
- 261-954-3
- EC Name:
- 3,6-dihydro-4-methyl-2-(2-methylpropyl)-2H-pyran
- Cas Number:
- 59848-69-0
- Molecular formula:
- C10H18O
- IUPAC Name:
- 2-isobutyl-4-methyl-3,6-dihydro-2H-pyran
- Details on test material:
- The evaluation of the biodegration potential of Reaction products of 3-methylbutanal and 3-methylbut-3-en-1-ol is based on the both main components (CAS given above).
Constituent 1
Constituent 2
Results and discussion
% Degradationopen allclose all
- Remarks on result:
- other: Ready biodegradability prediction: Substance is not readily biodegradable.
- Remarks on result:
- other: Biowin1: Does Not Biodegrade Fast; Biowin2: Does Not Biodegrade; Fast Biowin3: Weeks; Biowin4: Days-Weeks; Biowin5: Does Not Biodegrade Fast; Biowin6: Does Not Biodegrade Fast; Biowin7: Does Not Biodegrade Fast.
Any other information on results incl. tables
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):Weeks
Biowin4 (PrimaryBiodegradation 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 |
Aliphatic ether[C-O-C] |
-0.3474 |
-0.3474 |
MolWt |
* |
Molecular Weight Parameter |
|
- 0.0734 |
Const |
* |
Equation Constant |
|
0.7475 |
RESULT |
|
Biowin1 (Linear Biodeg Probability) |
0.3267 |
|
TYPE |
NUM |
Biowin2 FRAGMENT DESCRIPTION |
COEFF |
VALUE |
Frag |
1 |
Aliphatic ether[C-O-C] |
-3.4294 |
-3.4294 |
MolWt |
* |
Molecular Weight Parameter |
|
-2.1904 |
RESULT |
|
Biowin2 (Non-Linear Biodeg Probability) |
0.0684 |
|
TYPE |
NUM |
Biowin3 FRAGMENT DESCRIPTION |
COEFF |
VALUE |
Frag |
1 |
Aliphatic ether[C-O-C] |
-0.0087 |
-0.0087 |
MolWt |
* |
Molecular Weight Parameter |
|
-0.3409 |
Const |
* |
Equation Constant |
|
3.1992 |
RESULT |
|
Biowin3 (Survey Model - Ultimate Biodeg) |
2.8496 |
|
TYPE |
NUM |
Biowin4 FRAGMENT DESCRIPTION |
COEFF |
VALUE |
Frag |
1 |
Aliphatic ether[C-O-C] |
-0.0097 |
-0.0097 |
MolWt |
* |
Molecular Weight Parameter |
|
-0.2226 |
Const |
* |
Equation Constant |
|
3.8477 |
RESULT |
|
Biowin4 (Survey Model - Primary Biodeg) |
3.6154 |
|
TYPE |
NUM |
Biowin5 FRAGMENT DESCRIPTION |
COEFF |
VALUE |
Frag |
1 |
Aliphatic ether[C-O-C] |
0.0015 |
0.0015 |
Frag |
3 |
Methyl[-CH3] |
0.0004 |
0.0012 |
Frag |
1 |
-CH2-[linear] |
0.0494 |
0.0494 |
Frag |
1 |
-CH-[linear] |
-0.0507 |
-0.0507 |
Frag |
2 |
-CH2-[cyclic] |
0.0197 |
0.0395 |
Frag |
1 |
-CH -[cyclic] |
0.0124 |
0.0124 |
Frag |
1 |
-C=CH[alkenyl hydrogen] |
0.0062 |
0.0062 |
MolWt |
* |
Molecular Weight Parameter |
|
-0.4589 |
Const |
* |
Equation Constant |
|
0.7121 |
RESULT |
|
Biowin5 (MITI Linear Biodeg Probability) |
0.3128 |
|
TYPE |
NUM |
Biowin6 FRAGMENT DESCRIPTION |
COEFF |
VALUE |
Frag |
1 |
Aliphatic ether[C-O-C] |
-0.1071 |
-0.1071 |
Frag |
3 |
Methyl[-CH3] |
0.0194 |
0.0583 |
Frag |
1 |
-CH2-[linear] |
0.4295 |
0.4295 |
Frag |
1 |
-CH-[linear] |
-0.0998 |
-0.0998 |
Frag |
2 |
-CH2-[cyclic] |
0.2365 |
0.4730 |
Frag |
1 |
-CH -[cyclic] |
-0.1295 |
-0.1295 |
Frag |
1 |
-C=CH[alkenyl hydrogen] |
0.0285 |
0.0285 |
MolWt |
* |
Molecular Weight Parameter |
|
-4.4531 |
RESULT |
|
Biowin6 (MITI Non-Linear Biodeg Probability) |
0.2185 |
|
Applicant's summary and conclusion
- Interpretation of results:
- other: not readily biodegradable
- Executive summary:
QPRF: BIOWIN v4.10
1.
Substance
See “Test material identity”
2.
General information
2.1
Date of QPRF
See “Data Source (Reference)”
2.2
QPRF author and contact details
See “Data Source (Reference)”
3.
Prediction
3.1
Endpoint
(OECD Principle 1)Endpoint
Biodegradability
Dependent variable
Biodegradability
3.2
Algorithm
(OECD Principle 2)Model or submodel name
BIOWIN
Model version
v. 4.10
Reference to QMRF
QMRF: Estimation of Aerobic Biodegradability using BIOWIN v4.10 (EPI Suite v4.11): BIOWIN1 to BIOWIN6 and Ready Biodegradability Prediction
Predicted value (model result)
See “Results and discussion”
Input for prediction
- Chemical structure via CAS number or SMILES
Descriptor values
- Structure fragments
- Molecular weight
3.3
Applicability domain
(OECD principle 3)Domains (Appendix D, On-Line BIOWIN User’s Guide):
1) Molecular weight
See below (Assessment of estimation domain)
2) Fragments:
See below (Assessment of estimation domain)
3.4
The uncertainty of the prediction
(OECD principle 4)Parameter
BIOWIN model
1
2
3
4
5
6
Total correct
264 / 295
275 / 295
167 / 200
165 / 200
485 / 589
488 / 589
% correct, total
89.5
93.2
83.5
82.5
82.3
82.9
% correct, fast
97.3 (181 / 186)
97.3 (181 / 186)
93.5 (101 / 108)
84.9 (101 / 119)
79.1 (201 / 254)
80.3 (204 / 254)
3.5
The chemical mechanisms according to the model underpinning the predicted result
(OECD principle 5)The chemical structure influences the biodegradability of the substance. Therefore, chemical fragments were selected having a potential effect on biodegradability. In order to be able to predict the biodegradability probability of substances without these specific fragments, the molecular weight was integrated into the models.
References
- US EPA (2012). On-Line BIOWIN User’s Guide.
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