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EC number: 205-393-4 | CAS number: 140-04-5
Hydrolysis
Administrative data
Link to relevant study record(s)
- 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
- 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
- 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.
Reference
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
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.
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