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Environmental fate & pathways

Hydrolysis

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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): 2-Propenyl Propanoate
- Molecular formula: C6H10O2
- Molecular weight: 114.143 g/mol
- Smiles notation: CCC(=O)OCC=C
- InChl: 1S/C6H10O2/c1-3-5-8-6(7)4-2/h3H,1,4-5H2,2H3
- Substance type: Organic
- Physical state: pale yellow coloured 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 : CCC(=O)OCC=C

CHEM  :

MOL FOR: C6 H10 O2

MOL WT : 114.15

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

 

 

ESTER: R1-C(=O)-O-R2                  R1: -CH2-CH3

R2: -CH2-CH=CH2

Kb hydrolysis at atom # 3: 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 2-Propenyl Propanoate (CAS No. 2408-20-0) 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 2-Propenyl 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 2-Propenyl Propanoate (CAS No. 2408-20-0) 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 2-Propenyl 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 2-Propenyl Propanoate (CAS No. 2408-20-0) 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 2-Propenyl 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

Predicted data for target compound 2-Propenyl Propanoate (CAS No.2408-20-0) and supporting weight of evidence studies for its read across chemicals were reviewed for the Hydrolysis endpoint which is summarized below.

In a prediction done to estimate the hydrolysis half life at different pH and rate constant of test chemical 2-Propenyl Propanoate (CAS No. 2408-20-0) by EPI Suite( Estimation Program Interface, 2017) HydroWin Program v.2.00. The estimated Half life 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 2-Propenyl Propanoate is more than 10 days it shows negligible hydrolysis in water.

In a supporting weight of evidence study from authoritative database Hazardous Substance Data Bank ( HSDB, 2017) of read across chemical Ethyl Propanoate( CAS no. 105-37-3) the hydrolysis rate constant obtained was 0.089 L/mol/sec by base catalysed second order reaction. The half life of hydrolysis obtained at pH 7 was 2.5 years and at pH 8 was 90 days. Since half life of hydrolysis at both pH is more than 10 days so it is concluded that read across chemical Ethyl propanoate shows negligible hydrolysis.

In another supporting weight of evidence study from same source as mentioned above ( HSDB, 2017)of read across chemical Allyl acetate(CAS no. 591-87-7) the hydrolysis rate constant obtained was 0.194 L/mol/sec by alkaline second order reaction. The half life of hydrolysis obtained at pH 7 was 1.1 years and at pH 8 was 41 days. Since half life of hydrolysis at both pHs is more than 10 days so it is concluded that read across chemical Allyl acetate shows negligible hydrolysis.

On the basis of results for target chemical 2-Propenyl Propanoate (CAS No.2408-20-0) (From EPI Suite ) and for its read across chemicals (from HSDB, 2017) it is concluded that target chemical 2-Propenyl Propanoate is expected to show negligible hydrolysis.