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EC number: 701-259-9 | CAS number: -
Adsorption / desorption
Administrative data
Link to relevant study record(s)
- Endpoint:
- adsorption / desorption, other
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- August 2010
- 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:
- QSAR prediction: migrated from IUCLID 5.6
- Qualifier:
- no guideline required
- Principles of method if other than guideline:
- Estimation of Koc value based on Smiles structure using the KocWIN program (version 2.00 from US EPA's EPI suite)
- GLP compliance:
- no
- Remarks:
- not applicable
- Type of method:
- other: KocWIN
- Computational methods:
- The KOCWIN model version 2.00 from the US EPA’s EPI Suite was used.
- Sample No.:
- #1
- Type:
- log Koc
- Remarks:
- Corrected log Koc estimate from MCI
- Value:
- 6.465 L/kg
- Remarks on result:
- other: QSAR estimate from C18 alkene 2-ethyl hexyl ester using the KOCWIN model (version 2.00)
- Sample No.:
- #1
- Type:
- Koc
- Remarks:
- Estimated Koc from MCI
- Value:
- 2 921 000 L/kg
- Remarks on result:
- other: QSAR estimate from C18 alkene 2-ethyl hexyl ester using the KOCWIN model (version 2.00)
- Sample No.:
- #2
- Type:
- log Koc
- Remarks:
- Corrected log Koc estimate from log Kow
- Value:
- 7.154 L/kg
- Remarks on result:
- other: QSAR estimate from C18 alkene 2-ethyl hexyl ester using the KOCWIN model (version 2.00)
- Sample No.:
- #2
- Type:
- Koc
- Remarks:
- Estimated Koc from log Kow
- Value:
- 14 260 000 L/kg
- Remarks on result:
- other: QSAR estimate from C18 alkene 2-ethyl hexyl ester using the KOCWIN model (version 2.00)
- Sample No.:
- #3
- Type:
- log Koc
- Remarks:
- Corrected log Koc estimate from MCI
- Value:
- 6.465 L/kg
- Remarks on result:
- other: QSAR estimate from C18 diene 2-ethyl hexyl ester using the KOCWIN model (version 2.00)
- Sample No.:
- #3
- Type:
- Koc
- Remarks:
- Estimated Koc from MCI
- Value:
- 2 921 000 L/kg
- Remarks on result:
- other: QSAR estimate from C18 diene 2-ethyl hexyl ester using the KOCWIN model (version 2.00)
- Sample No.:
- #4
- Type:
- log Koc
- Remarks:
- Corrected log Koc estimate from log Kow
- Value:
- 7.032 L/kg
- Remarks on result:
- other: QSAR estimate from C18 diene 2-ethyl hexyl ester using the KOCWIN model (version 2.00)
- Sample No.:
- #4
- Type:
- Koc
- Remarks:
- Estimated Koc from log Kow
- Value:
- 10 780 000 L/kg
- Remarks on result:
- other: QSAR estimate from C18 diene 2-ethyl hexyl ester using the KOCWIN model (version 2.00)
- Sample No.:
- #5
- Type:
- log Koc
- Remarks:
- Corrected log Koc estimate from MCI
- Value:
- 6.465 L/kg
- Remarks on result:
- other: QSAR estimate from C18 triene 2-ethyl hexyl ester using the KOCWIN model (version 2.00)
- Sample No.:
- #5
- Type:
- Koc
- Remarks:
- Esimated Koc from MCI
- Value:
- 2 921 000 L/kg
- Remarks on result:
- other: QSAR estimate from C18 triene 2-ethyl hexyl ester using the KOCWIN model (version 2.00)
- Sample No.:
- #6
- Type:
- log Koc
- Remarks:
- Corrected log Koc estimate from log Kow
- Value:
- 6.916 L/kg
- Remarks on result:
- other: QSAR estimate from C18 triene 2-ethyl hexyl ester using the KOCWIN model (version 2.00)
- Sample No.:
- #6
- Type:
- Koc
- Remarks:
- Estimated Koc from log Kow
- Value:
- 8 247 000 L/kg
- Remarks on result:
- other: QSAR estimate from C18 triene 2-ethyl hexyl ester using the KOCWIN model (version 2.00)
- Conclusions:
- Values were estimated from the chemical structure of the three main components of Fatty acids, C12-20 and C12-20-unsatd., 2-ethylhexyl esters (CAS: 91001-42-2). According to KOCWIN the estimated Log Koc of Fatty acids, C12-20 and C12-20-unsatd., 2-ethylhexyl esters were between Log Koc 6.4655 (Koc Estimate from MCI) and between Log Koc 6.9163 - Log Koc 7.1541 (Koc Estimate from Log Kow).
- Executive summary:
Values were estimated from the chemical structure of the three main components of Fatty acids, C12-20 and C12-20-unsatd., 2-ethylhexyl esters (CAS: 91001-42-2). According to KOCWIN the estimated Log Koc of Fatty acids, C12-20 and C12-20-unsatd., 2-ethylhexyl esters were between Log Koc 6.4655 (Koc Estimate from MCI) and between Log Koc 6.9163 - Log Koc 7.1541 (Koc Estimate from Log Kow).
Reference
Calculations:
Component 1:C18 alkene 2-ethyl hexyl ester
a) Koc Estimate from MCI for C18 alkene 2-ethyl hexyl ester
First Order Molecular Connectivity Index |
13.74 |
Non-Corrected Log Koc (0.5213 MCI + 0.60 |
7.7624 |
Fragment Correction(s): |
2 Ester (-C-CO-O-C-) or (HCO-O-C) : -1.2970
|
Corrected Log Koc |
6.4655 |
Estimated Koc: |
2.921e + 006 L/kg |
b) Koc Estimate from Log Kow for C18 alkene 2-ethyl hexyl ester
First Order Molecular Connectivity Index |
11.38 |
Non-Corrected Log Koc (0.55313 logKow + 0.9251) |
7.2197 |
Fragment Correction(s): |
2 Ester (-C-CO-O-C-) or (HCO-O-C) : -0.0656
|
Corrected Log Koc |
7.1541 |
Estimated Koc: |
1.426e+007 L/kg |
Component 2:C18 diene 2-ethyl hexyl ester
a) Koc Estimate from MCI forC18 diene 2-ethyl hexyl ester
First Order Molecular Connectivity Index |
13.74 |
Non-Corrected Log Koc (0.5213 MCI + 0.60 |
7.7624 |
Fragment Correction(s): |
2 Ester (-C-CO-O-C-) or (HCO-O-C) : -1.2970
|
Corrected Log Koc |
6.4655 |
Estimated Koc: |
2.921e + 006 L/kg |
b) Koc Estimate from Log Kow for C18 diene 2-ethyl hexyl ester
First Order Molecular Connectivity Index |
11.16 |
Non-Corrected Log Koc (0.55313 logKow + 0.9251) |
7.0980 |
Fragment Correction(s): |
2 Ester (-C-CO-O-C-) or (HCO-O-C) : -0.0656
|
Corrected Log Koc |
7.0324 |
Estimated Koc: |
1.078e+007 L/kg |
Component 3:C18 triene 2-ethyl hexyl ester
a) Koc Estimate from MCI forC18 triene 2-ethyl hexyl ester
First Order Molecular Connectivity Index |
13.74 |
Non-Corrected Log Koc (0.5213 MCI + 0.60 |
7.7624 |
Fragment Correction(s): |
2 Ester (-C-CO-O-C-) or (HCO-O-C) : -1.2970
|
Corrected Log Koc |
6.4655 |
Estimated Koc: |
2.921e + 006 L/kg |
b) Koc Estimate from Log Kow forC18 triene 2-ethyl hexyl ester
First Order Molecular Connectivity Index |
10.95 |
Non-Corrected Log Koc (0.55313 logKow + 0.9251) |
6.9819 |
Fragment Correction(s): |
2 Ester (-C-CO-O-C-) or (HCO-O-C) : -0.0656
|
Corrected Log Koc |
6.9163 |
Estimated Koc: |
8.247e + 006 L/kg |
Description of key information
Values were estimated from the chemical structure of the three main components of Fatty acids, C12-20 and C12-20-unsatd., 2-ethylhexyl esters (CAS: 91001-42-2). According to KOCWIN the estimated Log Koc of Fatty acids, C12-20 and C12-20-unsatd., 2-ethylhexyl esters were between Log Koc 6.4655 (Koc Estimate from MCI) and between Log Koc 6.9163 - Log Koc 7.1541 (Koc Estimate from Log Kow).
Key value for chemical safety assessment
- Koc at 20 °C:
- 14 260 000
Additional information
The substance Fatty acids, C12-20 and C12-20-unsatd., 2-ethylhexyl esters (CAS: 91001-42-2) was determined to have a Log P value of greater than 5.7 and therefore can not be expected to have a low adsorption potential to soil.
Values were estimated from the chemical structure of the three main components of Fatty acids, C12-20 and C12-20-unsatd., 2-ethylhexyl esters (CAS: 91001-42-2). According to KOCWIN the estimated Log Koc of Fatty acids, C12-20 and C12-20-unsatd., 2-ethylhexyl esters were between Log Koc 6.4655 (Koc Estimate from MCI) and between Log Koc 6.9163 - Log Koc 7.1541 (Koc Estimate from Log Kow).
[LogKoc: 7.1541]
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