Registration Dossier

Administrative data

Endpoint:
adsorption / desorption
Remarks:
other: QSAR
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Calculation method: software KOCWIN 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 Soil Adsorption Coefficient Program (KOCWIN) estimates the soil adsorption coeffiecient (Koc) of organic compounds.
GLP compliance:
no
Type of method:
other: QSAR

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:
1,4-bis(propan-2-yl) butanedioate
Radiolabelling:
no

Results and discussion

Adsorption coefficient
Type:
log Koc
Value:
> 1.3 - < 2

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

--------------------------- KOCWIN v2.00 Results ---------------------------

Koc Estimate from MCI:

First Order Molecular Connectivity Index : 6.414

Non-Corrected Log Koc (0.5213 MCI + 0.60) : 3.9432

Fragment Correction(s): 2 Ester (-C-CO-O-C-) or (HCO-O-C): -2.5939

Corrected Log Koc: 1.349

Estimated Koc 22.35 L/kg

Koc Estimate from log Kow:

log Kow: 2.22

Non-Corrected Log Koc (0.55313 log Kow + 0.9251) : 2.153

Fragment Correction(s): 2 Ester (-C-CO-O-C-) or (HCO-O-C): -0.1312

Corrected Log Koc: 2.0219

Estimated Koc 105.2 L/kg

Applicant's summary and conclusion

Conclusions:
The calculated log Koc's of the test substance are 1.3 and 2.0.
Executive summary:

The adsorption coefficient of diisopropylsuccinate was estimated by an atom/fragment contribution method using the software KOCWIN Version v2.00, provided by the U.S. Environmental Protection Agency.

The calculated log Koc's of the test substance are 1.3 and 2.0.