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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.
The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.
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EC number: - | CAS number: -
Water solubility
Administrative data
Link to relevant study record(s)
- Endpoint:
- water solubility
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- 2017
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a (Q)SAR model, with limited documentation / justification, but validity of model and reliability of prediction considered adequate based on a generally acknowledged source
- Justification for type of information:
- Estimated data are obtained from a reliable (Q)SAR program developed and validated by the United States Environmental Protection Agency (U.S. EPA). This program is included in the OECD (Q)SAR Toolbox for use in filling REACH data gaps
- Qualifier:
- no guideline available
- Principles of method if other than guideline:
- Estimated data are obtained from a reliable (Q)SAR program developed and validated by the United States Environmental Protection Agency (U.S. EPA). This program is included in the OECD (Q)SAR Toolbox for use in filling REACH data gaps
- GLP compliance:
- not specified
- Type of method:
- other: not specified
- Specific details on test material used for the study:
- CAS Number: 24817-92-3
SMILES : O=C(C(CC(=O)OCCCCCC)(CC(=O)OCCCCCC)OC(=O)C)OCCCCCC - Key result
- Water solubility:
- 0.001 mg/L
- Conc. based on:
- test mat.
- Temp.:
- 25 °C
- pH:
- 7
- Remarks on result:
- other:
- Remarks:
- assume neutral pH
- Conclusions:
- The water solubility of the substance was estimated to be 0.0005805 mg/L using WSKOW (v1.42) of EPI-Suite (v4.11).
Reference
Water Sol from Kow (WSKOW v1.42) Results:
========================================
Water Sol: 0.0005805 mg/L
SMILES : O=C(C(CC(=O)OCCCCCC)(CC(=O)OCCCCCC)OC(=O)C)OCCCCCC
CHEM : 1,2,3-Propanetricarboxylic acid, 2-(acetyloxy)-, trihexyl ester
MOL FOR: C26 H46 O8
MOL WT : 486.65
---------------------------------- WSKOW v1.42 Results ------------------------
Log Kow (estimated) : 7.23
Log Kow (experimental): not available from database
Log Kow used by Water solubility estimates: 7.23
Equation Used to Make Water Sol estimate:
Log S (mol/L) = 0.796 - 0.854 log Kow - 0.00728 MW + Correction
(used when Melting Point NOT available)
Correction(s): Value
-------------------- -----
No Applicable Correction Factors
Log Water Solubility (in moles/L) : -8.923
Water Solubility at 25 deg C (mg/L): 0.0005805
Description of key information
Insoluble
Key value for chemical safety assessment
- Water solubility:
- 0.001 mg/L
- at the temperature of:
- 25 °C
Additional information
The substance is considered insoluble in water. An estimated value is 0.0005808 mg/L at 25 °C according to WSKOW v 1.42 in EPI-Suite v4.11. A review article reported a general description that the solubility is "less than 1 g/L at 25 °C".
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
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