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EC number: 946-882-9 | CAS number: -
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Remarks:
- estimated by calculation
- Type of information:
- (Q)SAR
- Remarks:
- KOWWIN by EPI SUITE v4.1 software
- Adequacy of study:
- weight of evidence
- Study period:
- Nov 2016
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
- Qualifier:
- according to guideline
- Guideline:
- other: REACH guidance on QSARs: Chapter R.6. QSARs and grouping of chemicals
- Deviations:
- no
- GLP compliance:
- no
- Remarks:
- computer model
- Type of method:
- calculation method (fragments)
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- 3,5,5 trimethylhexanoic acid hexaesters of Dipentaerythritol
SMILE CC(CC(C)(C)C)CC(=O)OCC(COC(=O)CC(CC(C)(C)C)C)(COC(=O)CC(CC(C)(C)C)C)COCC(COC(=O)CC(CC(C)(C)C)C)(COC(=O)CC(CC(C)(C)C)C)COC(=O)CC(CC(C)(C)C)C
MOL FOR: C64 H118 O13
MOL WT : 1095.65 - Key result
- Type:
- log Pow
- Partition coefficient:
- 20.54
- Temp.:
- 25 °C
- pH:
- 7
- Conclusions:
- According to the KOWWIN model of EPI Suite software, partition coefficient is estimated to be Log Kow = 20.54 at 25°C and pH 7
- Executive summary:
According to the KOWWIN model of EPI Suite software, partition coefficient is estimated to be Log Kow = 20.54 at 25°C and pH 7
- Endpoint:
- partition coefficient
- Remarks:
- estimated by calculation
- Type of information:
- (Q)SAR
- Remarks:
- KOWWIN by EPI Suite v4.1 software
- Adequacy of study:
- weight of evidence
- Study period:
- Nov 2016
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
- Qualifier:
- according to guideline
- Guideline:
- other: REACH guidance on QSARs: Chapter R.6. QSARs and grouping of chemicals
- Deviations:
- no
- Principles of method if other than guideline:
- The value was calculated using KOWWIN version 1.68, a subroutine of the computer program EPI SuiteTM version 4.1. Octanol / Water Partition Coefficient estimations performed by KOWWIN are based on an atom/fragment contribution method of W. Meylan and P. Howard in "Atom/fragment contribution method for estimating octanol-water partition coefficients".
- GLP compliance:
- no
- Remarks:
- computer model
- Type of method:
- calculation method (fragments)
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- Hexaesters of dipentaerythritol, with one molecule valeric acid and five molecules 3,5,5 trimethylhexanoic acid
SMILE CCCCC(=O)OCC(COC(=O)CC(CC(C)(C)C)C)(COC(=O)CC(CC(C)(C)C)C)COCC(COC(=O)CC(CC(C)(C)C)C)(COC(=O)CC(CC(C)(C)C)C)COC(=O)CC(CC(C)(C)C)C
MOL FOR: C60 H110 O13
MOL WT : 1039.54 - Type:
- log Pow
- Partition coefficient:
- 18.76
- Temp.:
- 25 °C
- pH:
- 7
- Remarks on result:
- not measured/tested
- Conclusions:
- According to the KOWWIN model of EPI Suite software, partition coefficient is estimated to be Log Kow = 18.76 at 25°C and pH 7
- Executive summary:
According to the KOWWIN model of EPI Suite software, partition coefficient is estimated to be Log Kow = 18.76 at 25°C and pH 7
- Endpoint:
- partition coefficient
- Remarks:
- estimated by calculation
- Type of information:
- (Q)SAR
- Remarks:
- KOWWIN by EPI Suite v4.1 software
- Adequacy of study:
- weight of evidence
- Study period:
- Nov 2017
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
- Qualifier:
- according to guideline
- Guideline:
- other: REACH guidance on QSARs: Chapter R.6. QSARs and grouping of chemicals
- Version / remarks:
- calculation model
- Deviations:
- no
- Principles of method if other than guideline:
- The value was calculated using KOWWIN version 1.68, a subroutine of the computer program EPI SuiteTM version 4.1. Octanol / Water Partition Coefficient estimations performed by KOWWIN are based on an atom/fragment contribution method of W. Meylan and P. Howard in "Atom/fragment contribution method for estimating octanol-water partition coefficients".
- GLP compliance:
- no
- Remarks:
- computer model
- Type of method:
- calculation method (fragments)
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- SMILES : O=C(CC(C)CC(C)(C)C)OCC(COC(=O)CC(C)CC(C)(C)C)(COC(=O)CCCCCC)COCC(COC(
=O)CC(C)CC(C)(C)C)(COC(=O)CC(C)CC(C)(C)C)COC(=O)CCCC
CHEM : Fatty acids, one molecule of C7 acid and 5 molecules of iC9 acid, hexaester with DPE
MOL FOR: C58 H106 O13
MOL WT : 1011.48 - Type:
- log Pow
- Partition coefficient:
- 17.9
- Temp.:
- 25 °C
- pH:
- 7
- Remarks on result:
- not measured/tested
- Conclusions:
- According to the KOWWIN model of EPI Suite software, partition coefficient is estimated to be Log Kow = 17.9 at 25°C and pH 7
- Executive summary:
According to the KOWWIN model of EPI Suite software, partition coefficient is estimated to be Log Kow = 17.9 at 25°C and pH 7
Referenceopen allclose all
Description of key information
Modeling was conducted to evaluate the water solubility of the 3 main constituents of the test substance according to EPI SUITE v 4.1 (KOWWIN).
The partition coefficients of the three main constituents of the substance are:
- 3,5,5 trimethylhexanoic acid hexaesters of dipentaerythritol: Log Kow = 20.5
- Hexaesters of dipentaerythritol, with one molecule valeric acid and five molecules 3,5,5 trimethylhexanoic acid: Log Kow = 18.8
- Fatty acids, one molecule of C7 acid and 5 molecules of iC9 acid, hexaester with dipentaerythritol: Log Kow = 17.9
The partition coefficient of the substance is at least: Log Kow = 17.9 (US EPA, 2000).
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 17.9
- at the temperature of:
- 25 °C
Additional information
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