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EC number: 203-124-5 | CAS number: 103-56-0
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:
- Data is from computational model developed by USEPA
- Qualifier:
- according to guideline
- Guideline:
- other: Modeling database
- Principles of method if other than guideline:
- HYDROWIN Program (v2.00) from EPI Suite estimation database
- GLP compliance:
- not specified
- Specific details on test material used for the study:
- - Name (IUPAC): (2E)-3-phenylprop-2-en-1-yl propanoate
- Molecular formula: C12H14O2
- Molecular weight: 190.241 g/mol
- Smiles notation: c1(\C=C\COC(CC)=O)ccccc1
- InChl: 1S/C12H14O2/c1-2-12(13)14-10-6-9-11-7-4-3-5-8-11/h3-9H,2,10H2,1H3/b9-6+
- Substance type: Organic
-Physical state: colourless pale yellow liquid - Radiolabelling:
- not specified
- Analytical monitoring:
- not specified
- Estimation method (if used):
- HYDROWIN v2.00
- Transformation products:
- not specified
- Temp.:
- 25 °C
- Hydrolysis rate constant:
- 0.293 s-1
- Type:
- not specified
- Remarks on result:
- other: at pH greater than 8
- pH:
- 8
- DT50:
- 27.415 d
- Type:
- not specified
- Remarks on result:
- other: other details not available.
- pH:
- 7
- DT50:
- 274.146 d
- Type:
- not specified
- Remarks on result:
- other: other details not available
- Validity criteria fulfilled:
- not specified
- Conclusions:
- The hydrolysis half life at different pH and rate constant of test chemical (2E)-3-phenylprop-2-en-1-yl propanoate (CAS No. 103-56-0) was estimated by EPI Suite (HydroWin). The Half life estimated at pH 7 was 274.146 days and at pH 8 was 27.415 days at temperature 25 oC. The rate Constant at pH > 8 was 0.2926 L/Mol/Sec at 25 oC. Since, half life of hydrolysis of chemical (2E)-3-phenylprop-2-en-1-yl propanoate is more than 10 days it shows negligible hydrolysis in water.
- Executive summary:
The hydrolysis half life at different pH and rate constant of test chemical (2E)-3-phenylprop-2-en-1-yl propanoate (CAS No. 103-56-0) was estimated by EPI Suite (HydroWin). The Half life estimated at pH 7 was 274.146 days and at pH 8 was 27.415 days at temperature 25 oC. The rate Constant at pH > 8 was 0.2926 L/Mol/Sec at 25 oC. Since, half life of hydrolysis of chemical (2E)-3-phenylprop-2-en-1-yl propanoate is more than 10 days it shows negligible hydrolysis in water.
Reference
HYDROWIN Program (v2.00) Results:
================================
SMILES : c1(C=CCOC(=O)(CC))ccccc1
CHEM :
MOL FOR: C12 H14 O2
MOL WT : 190.24
--------------------------- 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: -CH2-CH3
** R2: -CH2-CH=CH2
Kb hydrolysis at atom # 6: 2.926E-001 L/mol-sec
Total Kb for pH > 8 at 25 deg C : 2.926E-001 L/mol-sec
Kb Half-Life at pH 8: 27.415 days
Kb Half-Life at pH 7: 274.146 days
Description of key information
The hydrolysis half life at different pH and rate constant of test chemical (2E)-3-phenylprop-2-en-1-yl propanoate (CAS No. 103-56-0) was estimated by EPI Suite (HydroWin). The Half life estimated at pH 7 was 274.146 days and at pH 8 was 27.415 days at temperature 25 oC. The rate Constant at pH > 8 was 0.2926 L/Mol/Sec at 25 oC. Since, half life of hydrolysis of chemical (2E)-3-phenylprop-2-en-1-yl propanoate is more than 10 days it shows negligible hydrolysis in water.
Key value for chemical safety assessment
- Half-life for hydrolysis:
- 274.146 d
- at the temperature of:
- 25 °C
Additional information
The hydrolysis half life at different pH and rate constant of test chemical (2E)-3-phenylprop-2-en-1-yl propanoate (CAS No. 103-56-0) was estimated by EPI Suite (HydroWin). The Half life estimated at pH 7 was 274.146 days and at pH 8 was 27.415 days at temperature 25 oC. The rate Constant at pH > 8 was 0.2926 L/Mol/Sec at 25 oC. Since, half life of hydrolysis of chemical (2E)-3-phenylprop-2-en-1-yl propanoate is more than 10 days it shows negligible hydrolysis in water.
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