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Hydrolysis

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Reference
Endpoint:
hydrolysis
Type of information:
calculation (if not (Q)SAR)
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
Justification for type of information:
Estimated data generated using the EPI Suite model developed by the USEPA.
Qualifier:
according to
Guideline:
other: Modeling database
Principles of method if other than guideline:
Data is from HYDROWIN v2.00 of EPI suite.
GLP compliance:
not specified
Specific details on test material used for the study:
- Name of test material (as cited in study report): butyl 12-acetoxyoctadec-9-enoate
- Molecular formula : C24H44O4
- Molecular weight : 396.6076 g/mol
- Smiles notation : CCCCCC[C@H](C\C=C/CCCCCCCC(=O)OCCCC)OC(=O)C
- InChl : 1S/C24H44O4/c1-4-6-8-15-18-23(28-22(3)25)19-16-13-11-9-10-12-14-17-20-24(26)27-21-7-5-2/h13,16,23H,4-12,14-15,17-21H2,1-3H3/b16-13-/t23-/m1/s1
- Substance type:Organic
- Physical state:Liquid
Radiolabelling:
not specified
Analytical monitoring:
not specified
Estimation method (if used):
HYDROWIN v2.00
Transformation products:
not specified
Key result
pH:
7
Temp.:
25 °C
DT50:
4.132 yr
Type:
other: estimated data
Remarks on result:
other: Hydrolysis rate constant is 0.05316 L/mol-sec
Key result
pH:
8
Temp.:
25 °C
DT50:
150.908 d
Type:
other: estimated data
Remarks on result:
other: Hydrolysis rate constant is 0.05316 L/mol-sec

HYDROWIN Program (v2.00) Results:

================================

SMILES : O=C(OC(CCCCCC)CC=CCCCCCCCC(=O)OCCCC)C

CHEM : 9-Octadecenoic acid, 12-(acetyloxy)-, butyl ester, R-(Z) -

MOL FOR: C24 H44 O4

MOL WT : 396.62

--------------------------- HYDROWIN v2.00 Results ---------------------------

NOTE: Fragment(s) on this compound are NOT available from the fragment

library. Substitute(s) have been used!!! Substitute R1, R2, R3,

or R4 fragments are marked with double astericks "**".

ESTER: R1-C(=O)-O-R2 R1: -CH3

** R2: -CH(Bu)2

Kb hydrolysis at atom # 2: 2.899E-002 L/mol-sec

ESTER: R1-C(=O)-O-R2 ** R1: n-Octyl-

R2: n-Butyl-

Kb hydrolysis at atom # 21: 2.417E-002 L/mol-sec

Total Kb for pH > 8 at 25 deg C : 5.316E-002 L/mol-sec

Kb Half-Life at pH 8: 150.908 days

Kb Half-Life at pH 7: 4.132 years

Validity criteria fulfilled:
not specified
Conclusions:
The estimated half-life of butyl 12-acetoxyoctadec-9-enoate was determined to be 4.132 yrs and 150.908 days at pH 7.0 and 8.0 (at 25 deg C) respectively, indicating that it is not hydrolysable.
Executive summary:

HYDROWIN v2.00 program of Estimation Programs Interface (EPI) Suite (2017) prediction model was used to predict the hydrolysis half-life of test compound butyl 12-acetoxyoctadec-9-enoate (CAS No. 140 -04 -5). The estimated half-life of butyl 12-acetoxyoctadec-9-enoate was determined to be 4.132 yrs and 150.908 days at pH 7.0 and 8.0 (at 25ᵒC) respectively, indicating that it is not hydrolysable.

Description of key information

HYDROWIN v2.00 program of Estimation Programs Interface (EPI) Suite (2017) prediction model was used to predict the hydrolysis half-life of test compound butyl 12-acetoxyoctadec-9-enoate (CAS No. 140 -04 -5). The estimated half-life of butyl 12-acetoxyoctadec-9-enoate was determined to be 4.132 yrs and 150.908 days at pH 7.0 and 8.0 (at 25ᵒC) respectively, indicating that it is not hydrolysable.

Key value for chemical safety assessment

Half-life for hydrolysis:
4.132 yr
at the temperature of:
25 °C

Additional information

HYDROWIN v2.00 program of Estimation Programs Interface (EPI) Suite (2017) prediction model was used to predict the hydrolysis half-life of test compound butyl 12-acetoxyoctadec-9-enoate (CAS No. 140 -04 -5). The estimated half-life of butyl 12-acetoxyoctadec-9-enoate was determined to be 4.132 yrs and 150.908 days at pH 7.0 and 8.0 (at 25ᵒC) respectively, indicating that it is not hydrolysable.