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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:
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

 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

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.

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.