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EC number: 500-241-6 | CAS number: 69011-36-5 1 - 2.5 moles ethoxylated
Adsorption / desorption
Administrative data
Link to relevant study record(s)
- Endpoint:
- adsorption / desorption, other
- Remarks:
- adsorption
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- 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:
- 1. SOFTWARE
EPI Suite v4.11 Estimation Programs Interface Suite™ for Microsoft® Windows v 4.11. US EPA, United States Environmental Protection Agency, Washington, DC, USA.
2. MODEL (incl. version number)
KOCWIN v2.00, Log Kow based model
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See “Test material information”
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached information on the model provided by the developer. Further information on the OECD criteria as outlined by the applicant is provided below under "Any other information of materials and methods incl. tables"
5. APPLICABILITY DOMAIN
See attached information and information as provided in "Any other information on results incl. tables".
6. ADEQUACY OF THE RESULT
See assessment of adequacy as outlined in the "Overall remarks, attachments" section. - Qualifier:
- according to guideline
- Guideline:
- other: REACH Guidance on QSARs R.6
- Principles of method if other than guideline:
- - Software tool(s) used including version: EPI Suite v4.11
- Model(s) used: KOCWIN v2.00
Full reference and details of the used formulas can be found in:
1. Doucette, W.J. 2000. Soil and sediment sorption coefficients. In: Handbook of Property Estimation Methods, Environmental and Health Sciences. R.S. Boethling & D. Mackay (Eds.): Lewis Publishers (ISBN 1-56670-456-1).
2. US EPA. [2012]. Estimation Programs Interface Suite™ for Microsoft® Windows, v 4.11 or insert version used]. United States Environmental Protection Agency, Washington, DC, USA.
- Model description: see field 'Justification for non-standard information', 'Attached justification' and 'any other information on Material and methods'
- Justification of QSAR prediction: see field 'Justification for type of information', 'Attached justification' and/or 'overall remarks' - GLP compliance:
- no
- Type of method:
- other: calculation
- Media:
- soil
- Details on test conditions:
- BASIS FOR CALCULATION OF Koc:
- Estimation software: EPI Suite™ v4.11, KOCWIN v2.00, Log Kow based method
- Result based on calculated log Pow of:
Alcohol, C13, branched: 4.97
Alcohol ethoxylate, C13, branched, 1 EO: 4.69
Alcohol ethoxylate, C13, branched, 2 EO: 4.42
Alcohol ethoxylate, C13, branched, 3 EO: 4.14
- Water solubility:
Alcohol, C13, branched: 8.08 mg/L
Alcohol ethoxylate, C13, branched, 1 EO: .079 mg/L
Alcohol ethoxylate, C13, branched, 2 EO: 7.815 mg/L
Alcohol ethoxylate, C13, branched, 3 EO: 7.384 mg/L
- Vapour pressure:
Alcohol, C13, branched: 0.46 Pa
Alcohol ethoxylate, C13, branched, 1 EO: 0.0201 Pa
Alcohol ethoxylate, C13, branched, 2 EO: 0.000659 Pa
Alcohol ethoxylate, C13, branched, 3 EO: 2.46E-005 Pa - Type:
- Koc
- Value:
- 340.3 - 1 831 L/kg
- Temp.:
- 25 °C
- Type:
- log Koc
- Value:
- 2.532 - 3.263 dimensionless
- Temp.:
- 25 °C
- Endpoint:
- adsorption / desorption, other
- Remarks:
- adsorption
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- 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:
- 1. SOFTWARE
EPI Suite v4.11 Estimation Programs Interface Suite™ for Microsoft® Windows v 4.11. US EPA, United States Environmental Protection Agency, Washington, DC, USA.
2. MODEL (incl. version number)
KOCWIN v2.00
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See “Test material information”
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached information on the model provided by the developer. Further information on the OECD criteria as outlined by the applicant is provided below under "Any other information of materials and methods incl. tables"
5. APPLICABILITY DOMAIN
See attached information and information as provided in "Any other information on results incl. tables".
6. ADEQUACY OF THE RESULT
See assessment of adequacy as outlined in the "Overall remarks, attachments" section. - Qualifier:
- according to guideline
- Guideline:
- other: REACH Guidance on QSARs R.6
- Principles of method if other than guideline:
- - Software tool(s) used including version: EPI Suite v4.11
- Model(s) used: KOCWIN v2.00, MCI based method
Full reference and details of the used formulas can be found in:
Meylan, W., P.H. Howard and R.S. Boethling, "Molecular Topology/Fragment Contribution Method for Predicting Soil Sorption Coefficients", Environ. Sci. Technol. 26: 1560-7 (1992)
- Model description: see field 'Justification for non-standard information', 'Attached justification' and 'any other information on Material and methods'
- Justification of QSAR prediction: see field 'Justification for type of information', 'Attached justification' and/or 'overall remarks' - GLP compliance:
- no
- Type of method:
- other: calculation
- Media:
- soil
- Details on test conditions:
- BASIS FOR CALCULATION OF Koc:
- Estimation software: EPI Suite™ v 4.11, KOCWIN v2.00, MCI based method
- Water solubility:
Alcohol, C13, branched: 8.08 mg/L
Alcohol ethoxylate, C13, branched, 1 EO: .079 mg/L
Alcohol ethoxylate, C13, branched, 2 EO: 7.815 mg/L
Alcohol ethoxylate, C13, branched, 3 EO: 7.384 mg/L
- Vapour pressure:
Alcohol, C13, branched: 0.46 Pa
Alcohol ethoxylate, C13, branched, 1 EO: 0.0201 Pa
Alcohol ethoxylate, C13, branched, 2 EO: 0.000659 Pa
Alcohol ethoxylate, C13, branched, 3 EO: 2.46E-005 Pa - Type:
- Koc
- Value:
- >= 237.8 - <= 441.7 L/kg
- Temp.:
- 25 °C
- Type:
- log Koc
- Value:
- >= 2.376 - <= 2.645 dimensionless
- Temp.:
- 25 °C
Referenceopen allclose all
For detailed information on the results please refer to the attached report.
Table 1: Range of calculated Koc and log Koc values according to substance specifications (carbon chain length, degree of ethoxylation)
Structure |
Koc |
Log Koc |
Alcohol, C13, branched |
1831 |
3.263 |
Alcohol ethoxylate, C13, branched, 1 EO |
1040 |
3.017 |
Alcohol ethoxylate, C13, branched, 2 EO |
598.8 |
2.777 |
Alcohol ethoxylate, C13, branched, 3 EO |
340.3 |
2.532 |
For detailed information on the results please refer to the attached report.
Table 1: Range of calculated Koc and log Koc values according to substance specifications (carbon chain length, degree of ethoxylation)
Structure |
Koc |
Log Koc |
Alcohol, C13, branched |
441.7 |
2.645 |
Alcohol ethoxylate, C13, branched, 1 EO |
359.3 |
2.555 |
Alcohol ethoxylate, C13, branched, 2 EO |
292.3 |
2.466 |
Alcohol ethoxylate, C13, branched, 3 EO |
237.8 |
2.376 |
Description of key information
log Koc: 2.532 to 3.263 (log Kow based)
log Koc: 2.376 – 2.645 (MCI based)
Key value for chemical safety assessment
- Koc at 20 °C:
- 441.7
Additional information
Experimental studies on adsorption/desorption of Isotridecanol, ethoxylated, < 2.5 EO (CAS 69011-36-5) are not available. The adsorption potential of the substance was therefore assessed by QSAR-calculations (EPI Suite v4.11) using the Molecular Connectivity Index (MCI) and the log Kow method implemented in the KOCWIN v2.00. Representative smiles-codes for a C13 branched alcohol as well as for alcohols with an ethoxylation of 1 EO, 2 EO and 3 EO were used as input information for the calculation. The representative structures fall within the applicability domain of both models and thus the calculations are considered valid. The results are given as ranges representing the variation of the degree of ethoxylation according to substance specifications. The log Koc values calculated by the log Kow based method range from 2.532 to 3.263 (Koc:. 340.3 – 1831 l/kg). The log Koc range calculated by the MCI based method is 2.376 – 2.645 (Koc: 237.8 – 441.7 L/kg).
The available results indicate that Alcohols, C10-12 (even numbered), ethoxylated, < 2.5 EO (CAS 67254-71-1) has a low potential to adsorb onto sediment and suspended solids.
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