Ethyl butyrate

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 and PubChem 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 of test chemical.

GLP compliance:

not specified

Specific details on test material used for the study:

- Name of test material : Ethyl butyrate
- Molecular formula: C6H12O2
- Molecular weight: 116.1588 g/mol
- SMILES: C(=O)(CCC)OCC
- InChI: 1S/C6H12O2/c1-3-5-6(7)8-4-2/h3-5H2,1-2H3
- Substance type: Organic
- Physical state: Liquid

Radiolabelling:

not specified

Analytical monitoring:

not specified

Estimation method (if used):

Structure estimation method

Positive controls:

not specified

Negative controls:

not specified

Transformation products:

not specified

Key result

pH:

7

Temp.:

25 °C

DT50:

3.5 yr

Type:

second order

Remarks on result:

other: Hydrolysis rate constant is 6.3 L/mol-sec

Key result

pH:

8

Temp.:

25 °C

DT50:

130 d

Type:

second order

Remarks on result:

other: Hydrolysis rate constant is 6.3 L/mol-sec

Validity criteria fulfilled:

not specified

Conclusions:

The second order hydrolysis rate constant of test chemical was determined to be 6.3 L/mol-sec with a corresponding half-lives of 3.5 yrs and 130 days at pH 7 and 8, respectively.

Executive summary:

The base catalyzed second order hydrolysis rate constant was determined using a structure estimation method of the test chemical. The second order hydrolysis rate constant of test chemical was determined to be 6.3L/mol-sec with a corresponding half-lives of 3.5 yrs and 130 days at pH 7 and 8, respectively. Based on the half-life values, it is concluded that the test chemical is not hydrolysable.

Description of key information

The base catalyzed second order hydrolysis rate constant was determined using a structure estimation method of the test chemical (authoritative databases, 2017). The second order hydrolysis rate constant of test chemical was determined to be 6.3L/mol-sec with a corresponding half-lives of 3.5 yrs and 130 days at pH 7 and 8, respectively. Based on the half-life values, it is concluded that the test chemical is not hydrolysable.

Key value for chemical safety assessment

Half-life for hydrolysis:

3.5 yr

Additional information

Various experimental key and supporting studies for the test chemical were reviewed for the hydrolysis end point which are summarized as below:

 

In an experimental key study from authoritative database (2017),the base catalyzed second order hydrolysis rate constant was determined using a structure estimation method of the test chemical. The second order hydrolysis rate constant of test chemical was determined to be 6.3 L/mol-sec with a corresponding half-lives of 3.5 yrs and 130 days at pH 7 and 8, respectively.

 

In an another study, the half-life value of test chemical in water was determined at different pH. The hydrolysis half-life value of test chemical was determined to be 10 yrs, 6 yrs, 229 days and 23 days at pH 5, 7, 8 and 9, respectively.

 

In a prediction done using the HYDROWIN v2.00 program of Estimation Programs Interface (2017) prediction model was used to predict the hydrolysis half-life of test chemical. The estimated half-life of test chemical was determined to be 3.505 yrs and 128.021 days at pH 7.0 and 8.0 (at 25ᵒC) respectively, indicating that it is not hydrolysable.

 

For the test chemical, the half-life and base catalyzed second order hydrolysis rate constant was determined of the test chemical (HSDB, 2017). The second order hydrolysis rate constant of test chemical was determined to be 0.089L/mol-sec with a corresponding half-lives of 2.5 yrs and 90 days at pH 7 and 8, respectively.

 

In an another study from authoritative database (2017), the half-life and base catalyzed second order hydrolysis rate constant of the test chemical was determined using a structure estimation method. The second order hydrolysis rate constant of test chemical was determined to be 0.12 L/mol-sec with a corresponding half-lives of 1.7 yrs and 64 days at pH 7 and 8, respectively.

 

On the basis of above results for test chemical (from handbook, authoritative and modelling databases,2017), it can be concluded that the half-life value of test chemical was determined to be ranges from 23 days to 10 yrs, respectively, indicating that the test chemicalis not hydrolysable.