Registration Dossier
Registration Dossier
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EC number: 213-110-0 | CAS number: 924-88-9
Adsorption / desorption
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:
- 2 010
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
- 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
Constituent 1
- 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.
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