Registration Dossier

Administrative data

Endpoint:
hydrolysis
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Calculation method: software Hydrowin Version v2.00, provided by the U.S. Environmental Protection Agency
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6

Data source

Reference
Reference Type:
other: QSAR
Title:
Unnamed
Year:
2010

Materials and methods

Test guideline
Qualifier:
equivalent or similar to guideline
Guideline:
other: Guidance on information requirements and chemical safety assessment, Chapter R.7a: Endpoint specific guidance, May 2008, ECHA.
Principles of method if other than guideline:
The Aqueous Hydrolysis Rate Program (HYDROWIN) estimates aqueous hydrolysis rate constants for the following chemical classes: esters, carbamates, epoxides, halomethanes, selected alkyl halides and phosphorus esters.  HYDROWIN estimates acid- and base-catalyzed rate constants; with the the
exception of phosphorus esters, it does NOT estimate neutral hydrolysis rate constants.  The estimated acid- and base-catalyzed rate constants are
used to calculate hydrolysis half-lives and selected pHs.
The estimations include the acid- and/or base-catalyzed rate constant and the calculated half-life at pH7 and/or pH8.
GLP compliance:
no

Test material

Constituent 1
Chemical structure
Reference substance name:
Diisopropyl succinate
EC Number:
213-110-0
EC Name:
Diisopropyl succinate
Cas Number:
924-88-9
Molecular formula:
C10H18O4
IUPAC Name:
diisopropyl succinate
Radiolabelling:
no

Results and discussion

Dissipation DT50 of parent compoundopen allclose all
pH:
8
Temp.:
25 °C
DT50:
120 d
Type:
not specified
Remarks on result:
other: QSAR calculation
pH:
7
Temp.:
25 °C
DT50:
3.3 yr
Type:
not specified
Remarks on result:
other: QSAR calculation

Any other information on results incl. tables

SMILES : CC(C)OC(=O)CCC(=O)OC(C)C

CHEM : MOL FOR: C10 H18 O4

MOL WT : 202.25

--------------------------- 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: -CH2-CH2-CO-CH3 R2: iso-Propyl- Kb hydrolysis at atom # 5: 3.356E-002 L/mol-sec

ESTER: R1-C(=O)-O-R2 ** R1: -CH2-CH2-CO-CH3 R2: iso-Propyl- Kb hydrolysis at atom # 9: 3.356E-002 L/mol-sec

Total Kb for pH > 8 at 25 deg C : 6.712E-002 L/mol-sec

Kb Half-Life at pH 8: 119.523 days

Kb Half-Life at pH 7: 3.272 years

Applicant's summary and conclusion

Conclusions:
The calculated half-life time at 25 °C is 120 days at pH 8 and 3.3 years at pH 7.
Executive summary:

The half life time of diisopropylsuccinate was estimated by an atom/fragment contribution method using the software Hydrowin Version v2.00, provided by the U.S. Environmental Protection Agency.

The calculated half-life time at 25 °C is 120 days at pH 8 and 3.3 years at pH 7.