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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:
other: Modeling database
Principles of method if other than guideline:
HYDROWIN Program (v2.00) from EPI Suite estimation database
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:
2.718 h
Type:
other: estimated data
Remarks on result:
other: Hydrolysis rate constant of test chemical was estimated to be 708.4 L/mol-sec
Key result
pH:
8
Temp.:
25 °C
DT50:
16.306 min
Type:
other: estimated data
Remarks on result:
other: Hydrolysis rate constant of test chemical was estimated to be 708.4 L/mol-sec

HYDROWIN Program (v2.00) Results:

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

SMILES : CN1CCCC1c2cccnc2OC(C(O)C(=O)O)C(=O)OOC(C(O)C(=O)O)C(=O)O

CHEM :

MOL FOR: C18 H22 N2 O12

MOL WT : 458.38

--------------------------- 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: -CH(OCH3)-CH2CH3

** R2: -O-(iso-propyl)

Kb hydrolysis at atom # 20: 7.084E+002 L/mol-sec

Total Kb for pH > 8 at 25 deg C : 7.084E+002 L/mol-sec

Kb Half-Life at pH 8: 16.306 minutes

Kb Half-Life at pH 7: 2.718 hours

Validity criteria fulfilled:
not specified
Conclusions:
The estimated half-life of test chemical was evaluated to be 2.718 hrs at pH 7.0 and 16.306 mins at pH 8.0 (at 25ᵒC) respectively. Based on the half-life value (at pH 7.0), it indicates that the test chemical is expected to undergoe moderate hydrolysis in water.
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 evaluated to be 2.718 hrs at pH 7.0 and 16.306 mins at pH 8.0 (at 25ᵒC) respectively. Based on the half-life value (at pH 7.0), it indicates that the test chemical is expected to undergoe moderate hydrolysis in water.

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 evaluated to be 2.718 hrs at pH 7.0 and 16.306 mins at pH 8.0 (at 25ᵒC) respectively. Based on the half-life value (at pH 7.0), it indicates that the test chemical is expected to undergoe moderate hydrolysis in water.

Key value for chemical safety assessment

Half-life for hydrolysis:
2.718 h
at the temperature of:
25 °C

Additional 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 evaluated to be 2.718 hrs at pH 7.0 and 16.306 mins at pH 8.0 (at 25ᵒC) respectively. Based on the half-life value (at pH 7.0), it indicates that the test chemical is expected to undergoe moderate hydrolysis in water.