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Reference
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)

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  

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).

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]