Phenethyl propionate

Hydrolysis

Link to relevant study record(s)

Reference

Endpoint:

hydrolysis

Type of information:

experimental study

Adequacy of study:

key study

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

data from handbook or collection of data

Justification for type of information:

Data is from HSDB authoritative database

Qualifier:

according to guideline

Guideline:

other: as mentioned below

Principles of method if other than guideline:

Determination of base catalyzed second order hydrolysis rate constant and half-life of chemical 2-phenylethyl propanoate.

GLP compliance:

not specified

Specific details on test material used for the study:

- Name of test material (IUPAC name): 2-phenylethyl propanoate
- Common name: Phenethyl propionate (PEP)
- Molecular formula: C11H14O2
- Molecular weight: 178.2296 g/mol
- Smiles notation: c1(CCOC(=O)CC)ccccc1
- InChl: 1S/C11H14O2/c1-2-11(12)13-9-8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3
- Substance type: Organic
- Physical state: Liquid

Radiolabelling:

not specified

Analytical monitoring:

not specified

Estimation method (if used):

Structure estimation method

Transformation products:

not specified

Key result

pH:

7

DT50:

1.7 yr

Type:

second order

Remarks on result:

other: Hydrolysis rate constant is 0.13 L/mol-sec.

Key result

pH:

8

DT50:

63 d

Type:

second order

Remarks on result:

other: Hydrolysis rate constant is 0.13 L/mol-sec.

Validity criteria fulfilled:

not specified

Conclusions:

The second order hydrolysis rate constant of 2-phenylethyl propanoate was determined to be 0.13 L/mol-sec with a corresponding half-lives of 1.7 yrs and 63 days at pH 7 and 8, respectively.

Executive summary:

The half-life and base catalyzed second order hydrolysis rate constant was determined using a structure estimation method of the test chemical 2-phenylethyl propanoate (CAS no. 122-70-3). The second order hydrolysis rate constant of 2-phenylethyl propanoate was determined 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.

Description of key information

The half-life and base catalyzed second order hydrolysis rate constant was determined using a structure estimation method of the test chemical 2-phenylethyl propanoate (CAS no. 122-70-3) (HSDB, 2017). The second order hydrolysis rate constant of 2-phenylethyl propanoate was determined 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.

Key value for chemical safety assessment

Half-life for hydrolysis:

1.7 yr

Additional information

Experimental study and predicted data for the target chemical 2-phenylethyl propanoate (CAS No. 122-70-3) and various supporting studies from authoritative database for its read across substance were reviewed for the hydrolysis end point which are summarized as below:

 

In an experimental key study from authoritative database (HSDB, 2017), the half-life and base catalyzed second order hydrolysis rate constant was determined using a structure estimation method of the test chemical 2-phenylethyl propanoate (CAS no. 122-70-3). The second order hydrolysis rate constant of 2-phenylethyl propanoate was determined to be 0.13L/mol-sec with a corresponding half-lives of 1.7 yrs and 63 days at pH 7 and 8, respectively.

 

In a prediction done using the HYDROWIN v2.00 program of Estimation Programs Interface (EPI Suite, 2017) prediction model was used to predict the hydrolysis half-life of test compound 2-phenylethyl propanoate (CAS No. 122 -70 -3). The estimated half-life of 2-phenylethyl propanoate was estimated to be 63.780 d and 1.746 yrs at pH 8.0 & 7.0, respectively (at 25 deg C).

 

For the read across chemical benzyl (2E)-3-phenylprop-2-enoate (CAS no. 103-41-3), the half-life and base catalyzed second order hydrolysis rate constant was determined using a structure estimation method of the read across chemical benzyl (2E)-3-phenylprop-2-enoate. The second order hydrolysis rate constant of benzyl (2E)-3-phenylprop-2-enoate was determined to be 0.038 L/mol-sec with a corresponding half-lives of 6 yrs and 211 days at pH 7 and 8, respectively.

 

In a supporting study from authoritative database (HSDB, 2017) for the read across chemical benzyl acetate (CAS no. 140-11-4), the half-life of the read across chemical benzyl acetate 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.

 

On the basis of the above results for target chemical 2 -phenylethyl propanoate (from authoritative database HSDB and EPI suite, 2017) and for its read across substances (from authoritative database HSDB, 2017), it can be concluded that the chemical 2 -phenylethyl propanoate is not hydrolysable.