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EC number: 255-062-3 | CAS number: 40754-59-4
Hydrolysis
Administrative data
Link to relevant study record(s)
- 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:
- 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
- Specific details on test material used for the study:
- - Name of test material (as cited in study report): disodium 4-oxo-2-sulfonato-5,8,11,14-tetraoxahexacosan-1-oate
- Molecular formula (if other than submission substance): C22H42O10S.2Na
- Molecular weight (if other than submission substance): 542.594 g/mol
- Smiles notation (if other than submission substance):[Na+].[Na+].C([C@@H](CC(=O)OCCOCCOCCOCCCCCCCCCCCC)S(=O)(=O)[O-])(=O)[O-]
- InChl (if other than submission substance): 1S/C22H42O10S.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-29-13-14-30-15-16-31-17-18-32-21(23)19-20(22(24)25)33(26,27)28;;/h20H,2-19H2,1H3,(H,24,25)(H,26,27,28);;/q;2*+1/p-2
- Substance type: Organic - Radiolabelling:
- not specified
- Analytical monitoring:
- not specified
- Estimation method (if used):
- HYDROWIN v2.00
- Transformation products:
- not specified
- Key result
- pH:
- 7
- Temp.:
- 25 °C
- DT50:
- 5.984 yr
- Type:
- other: estimated
- Remarks on result:
- other: Hydrolysis rate constant is 0.0367 L/mol-sec
- Key result
- pH:
- 8
- Temp.:
- 25 °C
- DT50:
- 218.566 d
- Type:
- other: estimated
- Remarks on result:
- other: Hydrolysis rate constant is 0.0367 L/mol-sec
- Validity criteria fulfilled:
- not specified
- Conclusions:
- The estimated half-life of disodium 4-oxo-2-sulfonato-5,8,11,14-tetraoxahexacosan-1-oate was estimated to be 5.984 yrs and 218.566 days at pH 7 and 8 (at 25 deg C) respectively, indicating that it is not rapidly hydrolysable.
- Executive summary:
HYDROWIN v2.00 program of Estimation Programs Interface (EPI) Suite (2016) prediction model was used to predict the hydrolysis half-life of test compound disodium 4-oxo-2-sulfonato-5,8,11,14-tetraoxahexacosan-1-oate (CAS No. 40754 -59 -4). The estimated half-life of disodium 4 -oxo-2 -sulfonato-5,8,11,14 -tetraoxahexacosan-1 -oate was estimated to be 5.984 yrs and 218.566 days at pH 7 and 8 (at 25 deg C) respectively, indicating that it is not rapidly hydrolysable.
Reference
HYDROWIN Program (v2.00) Results:
================================
SMILES : O=C(C(CC(=O)OCCOCCOCCOCCCCCCCCCCCC)S(=O)(=O)O)O
CHEM :
MOL FOR: C22 H42 O10 S1
MOL WT : 498.63
--------------------------- 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: iso-Butyl-
** R2: -CH2-CH2-O-CH3
Kb hydrolysis at atom # 5: 3.670E-002 L/mol-sec
Total Kb for pH > 8 at 25 deg C : 3.670E-002 L/mol-sec
Kb Half-Life at pH 8: 218.566 days
Kb Half-Life at pH 7: 5.984 years
Description of key information
HYDROWIN v2.00 program of Estimation Programs Interface (EPI) Suite (2016) prediction model was used to predict the hydrolysis half-life of test compound disodium 4-oxo-2-sulfonato-5,8,11,14-tetraoxahexacosan-1-oate (CAS No. 40754 -59 -4). The estimated half-life of disodium 4 -oxo-2 -sulfonato-5,8,11,14 -tetraoxahexacosan-1 -oate was estimated to be 5.984 yrs and 218.566 days at pH 7 and 8 (at 25 deg C) respectively, indicating that it is not rapidly hydrolysable.
Key value for chemical safety assessment
- Half-life for hydrolysis:
- 5.984 yr
- at the temperature of:
- 25 °C
Additional information
HYDROWIN v2.00 program of Estimation Programs Interface (EPI) Suite (2016) prediction model was used to predict the hydrolysis half-life of test compound disodium 4-oxo-2-sulfonato-5,8,11,14-tetraoxahexacosan-1-oate (CAS No. 40754 -59 -4). The estimated half-life of disodium 4 -oxo-2 -sulfonato-5,8,11,14 -tetraoxahexacosan-1 -oate was estimated to be 5.984 yrs and 218.566 days at pH 7 and 8 (at 25 deg C) respectively, indicating that it is not rapidly hydrolysable.
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