Registration Dossier

Data platform availability banner - registered substances factsheets

Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.

Diss Factsheets

Use of this information is subject to copyright laws and may require the permission of the owner of the information, as described in the ECHA Legal Notice.

REACH

Fatty acids, C14-22, 2-ethylhexyl esters, epoxidized

EC number: 305-962-8 | CAS number: 95370-96-0

Life Cycle description
Uses advised against

Environmental fate & pathways

Adsorption / desorption

Currently viewing:

Administrative data

Link to relevant study record(s)

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:

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.:

Type:

log Koc

Remarks:

Corrected log Koc estimate from MCI

Value:

5.84 L/kg

Remarks on result:

other: QSAR estimate from C18 oxirane 2-ethylhexyl ester using the KOCWIN model (version 2.00)

Sample No.:

Type:

Koc

Remarks:

Estimated Koc from MCI

Value:

687 000 L/kg

Remarks on result:

other: QSAR estimate from C18 oxirane 2-ethylhexyl ester using the KOCWIN model (version 2.00)

Sample No.:

Type:

log Koc

Remarks:

Corrected log Koc estimate from log Kow

Value:

6.34 L/kg

Remarks on result:

other: QSAR estimate from C18 oxirane 2-ethylhexyl ester using the KOCWIN model (version 2.00)

Sample No.:

Type:

Koc

Remarks:

Estimated Koc from log Kow

Value:

2 210 000 L/kg

Remarks on result:

other: QSAR estimate from C18 oxirane 2-ethylhexyl ester using the KOCWIN model (version 2.00)

Sample No.:

Type:

log Koc

Remarks:

Corrected log Koc estimate from MCI

Value:

5.21 L/kg

Remarks on result:

other: QSAR estimate from C18 dioxirane 2-ethylhexyl ester using the KOCWIN model (version 2.00)

Sample No.:

Type:

Koc

Remarks:

Estimated Koc from MCI

Value:

161 600 L/kg

Remarks on result:

other: QSAR estimate from C18 dioxirane 2-ethylhexyl ester using the KOCWIN model (version 2.00)

Sample No.:

Type:

log Koc

Remarks:

Corrected log Koc estimate from log Kow

Value:

5.41 L/kg

Remarks on result:

other: QSAR estimate from C18 dioxirane 2-ethylhexyl ester using the KOCWIN model (version 2.00)

Sample No.:

Type:

Koc

Remarks:

Estimated Koc from log Kow

Value:

258 900 L/kg

Remarks on result:

other: QSAR estimate from C18 dioxirane 2-ethylhexyl ester using the KOCWIN model (version 2.00)

Sample No.:

Type:

log Koc

Remarks:

Corrected log Koc estimate from MCI

Value:

4.58 L/kg

Remarks on result:

other: QSAR estimate from C18 trioxirane 2-ethylhexyl ester using the KOCWIN model (version 2.00)

Sample No.:

Type:

Koc

Remarks:

Estimated Koc from MCI

Value:

38 020 L/kg

Remarks on result:

other: QSAR estimate from C18 trioxirane 2-ethylhexyl ester using the KOCWIN model (version 2.00)

Sample No.:

Type:

log Koc

Remarks:

Corrected log Koc estimate from log Kow

Value:

4.49 L/kg

Remarks on result:

other: QSAR estimate from C18 trioxirane 2-ethylhexyl ester using the KOCWIN model (version 2.00)

Sample No.:

Type:

Koc

Remarks:

Estimated Koc from log Kow

Value:

30 710 L/kg

Remarks on result:

other: QSAR estimate from C18 trioxirane 2-ethylhexyl ester using the KOCWIN model (version 2.00)

Sample No.:

Type:

log Koc

Remarks:

Corrected log Koc estimate from MCI

Value:

6.35 L/kg

Remarks on result:

other: QSAR estimate from C18 oxirane 2-ethylhexyl ester using the KOCWIN model (version 2.00)

Sample No.:

Type:

Koc

Remarks:

Estimated Koc from MCI

Value:

2 282 000 L/kg

Remarks on result:

other: QSAR estimate from C18 oxirane 2-ethylhexyl ester using the KOCWIN model (version 2.00)

Sample No.:

Type:

log Koc

Remarks:

Corrected log Koc estimate from log Kow

Value:

6.89 L/kg

Remarks on result:

other: QSAR estimate from C18 oxirane 2-ethylhexyl ester using the KOCWIN model (version 2.00)

Sample No.:

Type:

Koc

Remarks:

Estimated Koc from log Kow

Value:

7 701 000 L/kg

Remarks on result:

other: QSAR estimate from C18 oxirane 2-ethylhexyl ester using the KOCWIN model (version 2.00)

Calculations:

PCKOCWIN v1.66 C18 oxirane 2-ethylhexyl ester calculation:

Table 2: Koc Estimate from MCI for C18 oxirane 2-ethylhexyl ester calculation.

First Order Molecular Connectivity Index	14.206
Non-Corrected Log Koc (0.5213 MCI + 0.60	8.0055
Fragment Correction(s): 3 Ether, aliphatic (-C-O-C-) : 4 2 Ester (-C-CO-O-C-) or (HCO-O-C) :	-0.8716 -1.2970
Corrected Log Koc	5.8370
Estimated Koc:	6.87e + 005 L/kg

Table 3: Koc Estimate from Log Kowfor C18 oxirane 2-ethylhexyl ester calculation.

First Order Molecular Connectivity Index	10.08
Non-Corrected Log Koc (0.55313 logKow + 0.9251)	6.5007
Fragment Correction(s): 2 Ether, aliphatic (-C-O-C-) : 2 Ester (-C-CO-O-C-) or (HCO-O-C) :	-0.0906 -0.0656
Corrected Log Koc	6.3445
Estimated Koc:	2.21e+006 L/kg

PCKOCWIN v1.66 C18 dioxirane 2-ethylhexyl ester:

Table 4: Koc Estimate from MCI for C18 dioxirane 2-ethylhexyl ester.

First Order Molecular Connectivity Index	14.673
Non-Corrected Log Koc (0.5213 MCI + 0.60	8.2486
Fragment Correction(s): 5 Ether, aliphatic (-C-O-C-) : 6 2 Ester (-C-CO-O-C-) or (HCO-O-C) :	-1.7432 -1.2970
Corrected Log Koc	5.2085
Estimated Koc:	1.616e + 005 L/kg

Table 5: Koc Estimate from Log Kow for C18 dioxirane 2-ethylhexyl ester.

First Order Molecular Connectivity Index	8.56
Non-Corrected Log Koc (0.55313 logKow + 0.9251)	5.6599
Fragment Correction(s): 3 Ether, aliphatic (-C-O-C-) : 2 Ester (-C-CO-O-C-) or (HCO-O-C) :	-0.1812 -0.0656
Corrected Log Koc	5.4131
Estimated Koc:	2.589e+005 L/kg

PCKOCWIN v1.66 C18 trioxirane 2-ethylhexyl ester:

Table 6: Koc Estimate from MCI for C18 trioxirane 2-ethylhexyl ester.

First Order Molecular Connectivity Index	15.139
Non-Corrected Log Koc (0.5213 MCI + 0.60	8.4917
Fragment Correction(s): 5 Ether, aliphatic (-C-O-C-) : 6 2 Ester (-C-CO-O-C-) or (HCO-O-C) :	-2.6148 -1.2970
Corrected Log Koc	4.5800
Estimated Koc:	3.802e + 004 L/kg

Table 7: Koc Estimate from Log Kow for C18 trioxirane 2-ethylhexyl ester.

First Order Molecular Connectivity Index	7.05
Non-Corrected Log Koc (0.55313 logKow + 0.9251)	4.8247
Fragment Correction(s): 3 Ether, aliphatic (-C-O-C-) : 2 Ester (-C-CO-O-C-) or (HCO-O-C) :	-0.2718 -0.0656
Corrected Log Koc	4.4873
Estimated Koc:	3.071e+004 L/kg

PCKOCWIN v1.66 C20 oxirane 2-ethylhexyl ester:

Table 8: Koc Estimate from MCI for C20 oxirane 2-ethylhexyl ester.

First Order Molecular Connectivity Index	15.206
Non-Corrected Log Koc (0.5213 MCI + 0.60	8.5268
Fragment Correction(s): 5 Ether, aliphatic (-C-O-C-) : 6 2 Ester (-C-CO-O-C-) or (HCO-O-C) :	-0.8716 -1.2970
Corrected Log Koc	6.3583
Estimated Koc:	2.282e+006 L/kg

Table 9: Koc Estimate from Log Kow for C20 oxirane 2-ethylhexyl ester.

First Order Molecular Connectivity Index	11.06
Non-Corrected Log Koc (0.55313 logKow + 0.9251)	7.0427
Fragment Correction(s): 3 Ether, aliphatic (-C-O-C-) : 2 Ester (-C-CO-O-C-) or (HCO-O-C) :	-0.0906 -0.0656
Corrected Log Koc	6.8865
Estimated Koc:	7.701e+006 L/kg

Conclusions:

Log Koc values were estimated from the chemical structure, according to KOCWIN, for the four main components ofFatty acids, C14-22, 2ethylhexylesters, epoxidised.The values were as follows:
C18 oxirane 2-ethylhexyl ester: Log Koc 5.84 (Koc Estimate from MCI) and Log Koc 6.34 (Koc Estimate from Log Kow).
C18 dioxirane 2-ethylhexyl ester: Log Koc 5.21 (Koc Estimate from MCI) and Log Koc 5.41 (Koc Estimate from Log Kow).
C18 trioxirane 2-ethylhexyl ester: Log Koc 4.58 (Koc Estimate from MCI) and Log Koc 4.49 (Koc Estimate from Log Kow).
C20 oxirane 2-ethylhexyl ester: Log Koc 6.35 (Koc Estimate from MCI) and Log Koc 6.89 (Koc Estimate from Log Kow).

Executive summary:

Log Koc values were estimated from the chemical structure, according to KOCWIN, for the four main components of Fatty acids, C14-22, 2-ethylhexylesters, epoxidised.The values were as follows:

C18 oxirane 2-ethylhexyl ester: Log Koc 5.84 (Koc Estimate from MCI) and Log Koc 6.34 (Koc Estimate from Log Kow).

C18 dioxirane 2-ethylhexyl ester: Log Koc 5.21 (Koc Estimate from MCI) and Log Koc 5.41 (Koc Estimate from Log Kow).

C18 trioxirane 2-ethylhexyl ester: Log Koc 4.58 (Koc Estimate from MCI) and Log Koc 4.49 (Koc Estimate from Log Kow).

C20 oxirane 2-ethylhexyl ester: Log Koc 6.35 (Koc Estimate from MCI) and Log Koc 6.89 (Koc Estimate from Log Kow).

Description of key information

Log Koc values were estimated from the chemical structure, according to KOCWIN, forthe four main components ofFatty acids, C14-22, 2ethylhexylesters, epoxidised.The values were as follows:
C18 oxirane 2-ethylhexyl ester: Log Koc 5.84 (Koc Estimate from MCI) and Log Koc 6.34 (Koc Estimate from Log Kow).
C18 dioxirane 2-ethylhexyl ester: Log Koc 5.21 (Koc Estimate from MCI) and Log Koc 5.41 (Koc Estimate from Log Kow).
C18 trioxirane 2-ethylhexyl ester: Log Koc 4.58 (Koc Estimate from MCI) and Log Koc 4.49 (Koc Estimate from Log Kow).
C20 oxirane 2-ethylhexyl ester: Log Koc 6.35 (Koc Estimate from MCI) and Log Koc 6.89 (Koc Estimate from Log Kow).

Key value for chemical safety assessment

Koc at 20 °C:: 7 701 000

Additional information

Log Koc values were estimated from the chemical structure, according to KOCWIN, for the four main components of Fatty acids, C14-22, 2ethylhexylesters, epoxidised.The values were as follows.

C18 oxirane 2-ethylhexyl ester	Log Koc 5.84 (Koc Estimate from MCI) and Log Koc 6.34 (Koc Estimate from Log Kow)
C18 dioxirane 2-ethylhexyl ester	Log Koc 5.21 (Koc Estimate from MCI) and Log Koc 5.41 (Koc Estimate from Log Kow)
C18 trioxirane 2-ethylhexyl ester	Log Koc 4.58 (Koc Estimate from MCI) and Log Koc 4.49 (Koc Estimate from Log Kow)
C20 oxirane 2-ethylhexyl ester	Log Koc 6.35 (Koc Estimate from MCI) and Log Koc 6.89 (Koc Estimate from Log Kow)

[LogKoc: 6.89]

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.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.