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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:
Estimated data generated using the EPI Suite model developed by the USEPA.
Qualifier:
according to guideline
Guideline:
other: Modeling database
Principles of method if other than guideline:
Data is from HYDROWIN v2.00 of EPI suite.
GLP compliance:
not specified
Radiolabelling:
not specified
Analytical monitoring:
not specified
Estimation method (if used):
HYDROWIN v2.00
Positive controls:
not specified
Negative controls:
not specified
Transformation products:
not specified
Key result
pH:
7
Temp.:
25 °C
DT50:
1.707 yr
Type:
other: estimated data
Remarks on result:
other: Hydrolysis rate constant is 0.1287 L/mol-sec
Key result
pH:
8
Temp.:
25 °C
DT50:
62.345 d
Type:
other: estimated data
Remarks on result:
other: Hydrolysis rate constant is 0.1287 L/mol-sec

HYDROWIN Program (v2.00) Results:

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

SMILES : CCCCCCC(CC=CCCCCCCCC(=O)OCC(C(=O)OCCCCCCCC=CCC(O)CCCCCC)OC(=O)CCCCCCC

=CCC(O)CCCCCC)OCCOCCOCCOCCOCCO

CHEM :

MOL FOR: C65 H120 O14

MOL WT : 1125.67

--------------------------- 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: n-Octyl-

** R2: -CH2-CH2-O-CH3

Kb hydrolysis at atom # 18: 6.204E-002 L/mol-sec

ESTER: R1-C(=O)-O-R2 ** R1: -CH(OCH3)-CH2CH3

** R2: n-Octyl-

Kb hydrolysis at atom # 23: 4.522E-002 L/mol-sec

ESTER: R1-C(=O)-O-R2 ** R1: n-Octyl-

** R2: iso-Propyl-

Kb hydrolysis at atom # 45: 2.141E-002 L/mol-sec

Total Kb for pH > 8 at 25 deg C : 1.287E-001 L/mol-sec

Kb Half-Life at pH 8: 62.345 days

Kb Half-Life at pH 7: 1.707 years

Validity criteria fulfilled:
not specified
Conclusions:
The estimated half-life of test chemical was determined to be 1.707 yrs and 62.345 days at pH 7.0 and 8.0 (at 25ᵒC) respectively, indicating that it is not hydrolysable.
Executive summary:

HYDROWIN v2.00 program of Estimation Programs Interface (2018) prediction model was used to predict the hydrolysis half-life of test chemical. The estimated half-life of test chemical was determined to be 1.707 yrs and 62.345 days at pH 7.0 and 8.0 (at 25ᵒC) respectively, indicating that it is not hydrolysable.

Description of key information

HYDROWIN v2.00 program of Estimation Programs Interface (2018) prediction model was used to predict the hydrolysis half-life of test chemical. The estimated half-life of test chemical was determined to be 1.707 yrs and 62.345 days at pH 7.0 and 8.0 (at 25ᵒC) respectively, indicating that it is not hydrolysable.

Key value for chemical safety assessment

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

Additional information

Predicted data and various experimental studies of the test chemical were reviewed for the hydrolysis end point which are summarized as below:

 

In a prediction done using the HYDROWIN v2.00 program of Estimation Programs Interface (2018) prediction model was used to predict the hydrolysis half-life of test chemical. The estimated half-life of test chemical was determined to be 1.707 yrs and 62.345 days at pH 7.0 and 8.0 (at 25ᵒC) respectively, indicating that it is not hydrolysable.

 

In a supporting weight of evidence study from authoritative databases (2017) for the test chemical,the hydrolysis half-life and 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 0.15 L/mol-sec with corresponding half-lives of 1.5 yrs and 55 days at pH 7 and 8, respectively.

 

For the test chemical, the hydrolysis half-life and base catalyzed second order hydrolysis rate constant was determined using a structure estimation method of the test chemical (HSDB, 2017). The second order hydrolysis rate constant of test chemical was determined to be 0.27 L/mol-sec with corresponding half-lives of 294 days and 29 days at pH 7 and 8, respectively.

 

On the basis of the above results for test chemical, it can be concluded that the hydrolysis half-life value of test chemical was evaluated to be 29 days to 1.707 yrs, indicating that the test chemical is not hydrolysable.