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EC number: 243-818-5 | CAS number: 20429-33-8
Adsorption / desorption
Administrative data
Link to relevant study record(s)
- Endpoint:
- adsorption / desorption, other
- Remarks:
- estimated
- Type of information:
- calculation (if not (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
- 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:
- By using the MCI (Molecular Connectivity Index) approach of KOCWIN v2.00 program, the values of the Koc were calculated for the test substance.
- GLP compliance:
- no
- Type of method:
- other: QSAR
- Media:
- other: QSAR
- Computational methods:
- Since the test substance is an UVCB with several constituents varying mainly in carbon chain lengths, the Koc values were estimated for the individual components using the MCI (Molecular Connectivity Index) approach of the KOCWIN v2.00 program followed by a determination of an overall weighted-average value using the mole fractions of all the individual components.
MCI based methodology:
PCKOCWIN (version 1) estimated Koc solely with a QSAR utilizing First Order Molecular Connectivity Index (MCI). This QSAR estimation methodology is described completely in a journal article (Meylan et al, 1992) and in a report prepared for the EPA (SRC, 1991). PCKOCWIN (version 2) utilizes the same methodology, but the QSAR has been re-regressed using a larger database of experimental Koc values that includes many new chemicals and structure types.
Reference:
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).
Doucette, W.J., Soil and sediment sorption coefficients, Handbook of Property Estimation Methods, Environmental and Health Sciences. R.S. Boethling & D. Mackay (Eds.), Boca Raton, FL: Lewis Publishers (ISBN 1-56670-456-1), 2000. - Key result
- Type:
- log Koc
- Value:
- 3.85 dimensionless
- Validity criteria fulfilled:
- not applicable
- Conclusions:
- Under the study conditions, the estimated log Koc value was 3.85.
- Executive summary:
Modeling was conducted to determine the adsorption coefficient of the test substance using the MCI (i.e., Molecular Connectivity Index) approach of the KOCWIN v2.00 program of EPI SUITE v 4.1). Under the selected conditions, the estimated log Koc value was 3.85 (US EPA, 2014).
Reference
Results:
SMILES : CCCCCCCCCCCC(=O)NCCOCCO |
CHEM : |
MOL FOR: C16 H33 N1 O3 |
MOL WT : 287.45 |
--------------------------- KOCWIN v2.00 Results --------------------------- |
|
Koc Estimate from MCI: |
--------------------- |
First Order Molecular Connectivity Index ........... : 9.808 |
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 5.7127 |
Fragment Correction(s): |
1 N-CO-C (aliphatic carbon) ............ : -1.0277 |
1 Nitrogen to Carbon (aliphatic) (-N-C).. : -0.2127 |
1 Aliphatic Alcohol (-C-OH) ........... : -1.3179 |
1 Ether, aliphatic (-C-O-C-) .......... : -0.8716 |
Corrected Log Koc .................................. : 2.2828 |
|
Estimated Koc: 191.8 L/kg <=========== |
|
Koc Estimate from Log Kow: |
------------------------- |
Log Kow (Kowwin estimate) ......................... : 2.97 |
Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 2.5679 |
Fragment Correction(s): |
1 N-CO-C (aliphatic carbon) ............ : -0.0038 |
1 Nitrogen to Carbon (aliphatic) (-N-C).. : -0.0218 |
1 Aliphatic Alcohol (-C-OH) ........... : -0.4114 |
1 Ether, aliphatic (-C-O-C-) .......... : -0.0906 |
Corrected Log Koc .................................. : 2.0403 |
|
Estimated Koc: 109.7 L/kg <=========== |
|
|
|
SMILES : CCCCCCCCCCCCCC(=O)NCCOCCO |
CHEM : |
MOL FOR: C18 H37 N1 O3 |
MOL WT : 315.50 |
--------------------------- KOCWIN v2.00 Results --------------------------- |
|
Koc Estimate from MCI: |
--------------------- |
First Order Molecular Connectivity Index ........... : 10.808 |
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 6.2340 |
Fragment Correction(s): |
1 N-CO-C (aliphatic carbon) ............ : -1.0277 |
1 Nitrogen to Carbon (aliphatic) (-N-C).. : -0.2127 |
1 Aliphatic Alcohol (-C-OH) ........... : -1.3179 |
1 Ether, aliphatic (-C-O-C-) .......... : -0.8716 |
Corrected Log Koc .................................. : 2.8041 |
|
Estimated Koc: 636.9 L/kg <=========== |
|
Koc Estimate from Log Kow: |
------------------------- |
Log Kow (Kowwin estimate) ......................... : 3.95 |
Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 3.1100 |
Fragment Correction(s): |
1 N-CO-C (aliphatic carbon) ............ : -0.0038 |
1 Nitrogen to Carbon (aliphatic) (-N-C).. : -0.0218 |
1 Aliphatic Alcohol (-C-OH) ........... : -0.4114 |
1 Ether, aliphatic (-C-O-C-) .......... : -0.0906 |
Corrected Log Koc .................................. : 2.5823 |
|
Estimated Koc: 382.2 L/kg <=========== |
|
|
|
SMILES : CCCCCC=CCC=CCCCCCCCC(=O)NCCOCCO |
CHEM : |
MOL FOR: C22 H41 N1 O3 |
MOL WT : 367.58 |
--------------------------- KOCWIN v2.00 Results --------------------------- |
|
Koc Estimate from MCI: |
--------------------- |
First Order Molecular Connectivity Index ........... : 12.808 |
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 7.2766 |
Fragment Correction(s): |
1 N-CO-C (aliphatic carbon) ............ : -1.0277 |
1 Nitrogen to Carbon (aliphatic) (-N-C).. : -0.2127 |
1 Aliphatic Alcohol (-C-OH) ........... : -1.3179 |
1 Ether, aliphatic (-C-O-C-) .......... : -0.8716 |
Corrected Log Koc .................................. : 3.8467 |
|
Estimated Koc: 7025 L/kg <=========== |
|
Koc Estimate from Log Kow: |
------------------------- |
Log Kow (Kowwin estimate) ......................... : 5.48 |
Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 3.9563 |
Fragment Correction(s): |
1 N-CO-C (aliphatic carbon) ............ : -0.0038 |
1 Nitrogen to Carbon (aliphatic) (-N-C).. : -0.0218 |
1 Aliphatic Alcohol (-C-OH) ........... : -0.4114 |
1 Ether, aliphatic (-C-O-C-) .......... : -0.0906 |
Corrected Log Koc .................................. : 3.4286 |
|
Estimated Koc: 2683 L/kg <=========== |
|
|
|
SMILES : CCCCCCCCC=CCCCCCCCC(=O)NCCOCCO |
CHEM : |
MOL FOR: C22 H43 N1 O3 |
MOL WT : 369.59 |
--------------------------- KOCWIN v2.00 Results --------------------------- |
|
Koc Estimate from MCI: |
--------------------- |
First Order Molecular Connectivity Index ........... : 12.808 |
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 7.2766 |
Fragment Correction(s): |
1 N-CO-C (aliphatic carbon) ............ : -1.0277 |
1 Nitrogen to Carbon (aliphatic) (-N-C).. : -0.2127 |
1 Aliphatic Alcohol (-C-OH) ........... : -1.3179 |
1 Ether, aliphatic (-C-O-C-) .......... : -0.8716 |
Corrected Log Koc .................................. : 3.8467 |
|
Estimated Koc: 7025 L/kg <=========== |
|
Koc Estimate from Log Kow: |
------------------------- |
Log Kow (Kowwin estimate) ......................... : 5.70 |
Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 4.0779 |
Fragment Correction(s): |
1 N-CO-C (aliphatic carbon) ............ : -0.0038 |
1 Nitrogen to Carbon (aliphatic) (-N-C).. : -0.0218 |
1 Aliphatic Alcohol (-C-OH) ........... : -0.4114 |
1 Ether, aliphatic (-C-O-C-) .......... : -0.0906 |
Corrected Log Koc .................................. : 3.5503 |
|
Estimated Koc: 3551 L/kg <=========== |
|
|
|
SMILES : CCCCCCCCC=CCCCCCCCC(=O)NCCOCCOC |
CHEM : |
MOL FOR: C23 H45 N1 O3 |
MOL WT : 383.62 |
--------------------------- KOCWIN v2.00 Results --------------------------- |
|
Koc Estimate from MCI: |
--------------------- |
First Order Molecular Connectivity Index ........... : 13.308 |
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 7.5373 |
Fragment Correction(s): |
1 N-CO-C (aliphatic carbon) ............ : -1.0277 |
1 Nitrogen to Carbon (aliphatic) (-N-C).. : -0.2127 |
2 Ether, aliphatic (-C-O-C-) .......... : -1.7432 |
Corrected Log Koc .................................. : 4.5536 |
|
Estimated Koc: 3.578e+004 L/kg <=========== |
|
Koc Estimate from Log Kow: |
------------------------- |
Log Kow (Kowwin estimate) ......................... : 6.40 |
Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 4.4651 |
Fragment Correction(s): |
1 N-CO-C (aliphatic carbon) ............ : -0.0038 |
1 Nitrogen to Carbon (aliphatic) (-N-C).. : -0.0218 |
2 Ether, aliphatic (-C-O-C-) .......... : -0.1812 |
Corrected Log Koc .................................. : 4.2584 |
|
Estimated Koc: 1.813e+004 L/kg <=========== |
|
|
SMILES : CCCCCCCCCCCCCCCCCC(=O)NCCOCCO |
CHEM : |
MOL FOR: C22 H45 N1 O3 |
MOL WT : 371.61 |
--------------------------- KOCWIN v2.00 Results --------------------------- |
|
Koc Estimate from MCI: |
--------------------- |
First Order Molecular Connectivity Index ........... : 12.808 |
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 7.2766 |
Fragment Correction(s): |
1 N-CO-C (aliphatic carbon) ............ : -1.0277 |
1 Nitrogen to Carbon (aliphatic) (-N-C).. : -0.2127 |
1 Aliphatic Alcohol (-C-OH) ........... : -1.3179 |
1 Ether, aliphatic (-C-O-C-) .......... : -0.8716 |
Corrected Log Koc .................................. : 3.8467 |
|
Estimated Koc: 7025 L/kg <=========== |
|
Koc Estimate from Log Kow: |
------------------------- |
Log Kow (Kowwin estimate) ......................... : 5.91 |
Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 4.1941 |
Fragment Correction(s): |
1 N-CO-C (aliphatic carbon) ............ : -0.0038 |
1 Nitrogen to Carbon (aliphatic) (-N-C).. : -0.0218 |
1 Aliphatic Alcohol (-C-OH) ........... : -0.4114 |
1 Ether, aliphatic (-C-O-C-) .......... : -0.0906 |
Corrected Log Koc .................................. : 3.6665 |
|
Estimated Koc: 4640 L/kg <=========== |
Description of key information
Key value for chemical safety assessment
- Koc at 20 °C:
- 3.85
Additional information
Modeling was conducted to determine the adsorption coefficient of the test substance using the MCI (i.e., Molecular Connectivity Index) approach of the KOCWIN v2.00 program of EPI SUITE v 4.1). Under the selected conditions, the estimated log Koc value was 3.85 (US EPA, 2014).
[LogKoc: 0.585]
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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