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Hydrolysis

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Reference
Endpoint:
hydrolysis
Type of information:
calculation (if not (Q)SAR)
Adequacy of study:
weight of evidence
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 of the test material: 2-phenylethyl pentanoate
- IUPAC name: 2-phenylethyl pentanoate
- Molecular formula: C13H18O2
- Molecular weight: 206.283 g/mol
- Smiles notation: O=C(OCCc1ccccc1)CCCC
- InChl: 1S/C13H18O2/c1-2-3-9-13(14)15-11-10-12-7-5-4-6-8-12/h4-8H,2-3,9-11H2,1H3
- Substance type: Organic
Radiolabelling:
not specified
Analytical monitoring:
not specified
Estimation method (if used):
HYDROWIN v2.00
Transformation products:
not specified
Key result
pH:
8
Temp.:
25 °C
DT50:
103.82 d
Type:
not specified
Remarks on result:
other: Hydrolysis rate constant=7.727E-002 L/mol-sec
Key result
pH:
7
DT50:
2.842 yr
Type:
not specified
Remarks on result:
other: other details not available

HYDROWIN Program (v2.00) Results:

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

SMILES : O=C(OCCc(cccc1)c1)CCCC

CHEM : Pentanoic acid, 2-phenylethyl ester

MOL FOR: C13 H18 O2

MOL WT : 206.29

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

ESTER: R1-C(=O)-O-R2 R1: n-Butyl-

R2: -CH2-CH2-phenyl

Kb hydrolysis at atom # 2: 7.727E-002 L/mol-sec

Total Kb for pH > 8 at 25 deg C : 7.727E-002 L/mol-sec

Kb Half-Life at pH 8: 103.820 days

Kb Half-Life at pH 7: 2.842 years

Validity criteria fulfilled:
not specified
Conclusions:
The hydrolysis half life at different pH and rate constant of test chemical 2-phenylethyl pentanoate (CAS No. 7460-74-4) was estimated by EPI  Suite (HydroWin). The Half life estimated at pH 7 was 2.842 years and at pH 8 was 103.820 days at temperature 25 oC. The rate Constant at pH > 8 was 7.727E-002 L/Mol/Sec  at 25 oC. Since, half life of hydrolysis of chemical 2-phenylethyl pentanoate 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 2-phenylethyl pentanoate (CAS No. 7460-74-4) was estimated by EPI  Suite (HydroWin). The Half life estimated at pH 7 was 2.842 years and at pH 8 was 103.820 days at temperature 25 oC. The rate Constant at pH > 8 was 7.727E-002 L/Mol/Sec  at 25 oC. Since, half life of hydrolysis of chemical 2-phenylethyl pentanoate 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 2-phenylethyl pentanoate (CAS No. 7460-74-4) was estimated by EPI  Suite (HydroWin). The Half life estimated at pH 7 was 2.842 years and at pH 8 was 103.820 days at temperature 25 oC. The rate Constant at pH > 8 was 7.727E-002 L/Mol/Sec  at 25 oC. Since, half life of hydrolysis of chemical 2-phenylethyl pentanoate is more than 10 days it shows negligible hydrolysis in water.

Key value for chemical safety assessment

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

Additional information

Results of predicted data study for target chemical 2-phenylethyl pentanoate (CAS No. 7460-74-4) and experimental studies for its read across chemical for hydrolysis endpoint are summarized below.

The hydrolysis half life at different pH and rate constant of test chemical 2-phenylethyl pentanoate (CAS No. 7460-74-4) was estimated by EPI Suite (HydroWin). The Half life estimated at pH 7 was 2.842 years and at pH 8 was 103.820 days at temperature 25 oC. The rate Constant at pH > 8 was 7.727E-002 L/Mol/Sec at 25 oC. Since, half life of hydrolysis of chemical 2-phenylethyl pentanoate is more than 10 days it shows negligible hydrolysis in water.

 

In a supporting weight of evidence study for read across chemical from authoritative database ( HSDB, 2017) the half-life of the read across chemical benzyl acetate (CAS no. 140-11-4) was determined using an estimated pseudo-first order hydrolysis rate constant of 0.00000021/sec at a temperature of 25°C and pH 7.0, respectively. The half-life of benzyl acetate was determined to be 38 days at pH 7. Based on the half-life values, it is concluded that the read across chemical benzyl acetate is not hydrolysable

 

In another supporting weight of evidence study from same source as mentioned above the half-life and base catalyzed second order hydrolysis rate constant was determined using a structure estimation method for read across chemical 2-phenylethyl propanoate (CAS no. 122-70-3). The second order hydrolysis rate constant of 2-phenylethyl propanoate was determined to be 0.13 L/mol-sec with corresponding half-lives of 1.7 yrs and 63 days at pH 7 and 8, respectively. Based on the half-life values, it is concluded that the chemical 2-phenylethyl propanoate is not hydrolysable.

 

On the basis of results of all above mentioned studies it is concluded that test chemical 2-phenylethyl pentanoate (CAS No. 7460-74-4) is not hydrolysable

to be 0.13L/mol-sec with a corresponding half-lives of 1.7 yrs and 63 days at pH 7 and 8, respectively. Based on the half-life values, it is concluded that the chemical 2-phenylethyl propanoate is not hydrolysable.

On the basis of results of all abpve mentioned studies it is concluded that test chemical 2-phenylethyl pentanoate (CAS No. 7460-74-4) is not hydrolysable