Registration Dossier
Registration Dossier
Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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.
Use of this information is subject to copyright laws and may require the permission of the owner of the information, as described in the ECHA Legal Notice.
EC number: 248-983-7 | CAS number: 28348-53-0
Water solubility
Administrative data
Link to relevant study record(s)
- Endpoint:
- water solubility
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- not applicable
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- QSAR prediction: US EPA accepted QSAR method for organic chemicals properties assessment.
- Qualifier:
- no guideline required
- Principles of method if other than guideline:
- QSAR method (WSKOW v1.42)
- GLP compliance:
- no
- Remarks:
- QSAR method
- Type of method:
- other: QSAR
- Water solubility:
- 634 600 mg/L
- Temp.:
- 25 °C
- pH:
- 7
- Remarks on result:
- other: WSKOW v1.42
- Conclusions:
- Interpretation of results : very soluble (>1000 mg/L)
Substance is predicted by QSAR method (EPI Suite v 4.1/WSKOW v1.42 ) to be very soluble ( 634600 mg/l) in water. - Executive summary:
Substance is predicted by QSAR method (EPI Suite v 4.1/WSKOW v1.42 ) to be very soluble ( 634600 mg/l) ( >1000 mg/l) in water.
Reference
Overview of QSARs estimations onWater Solubility of sodium cumenesulphonate
Method
|
Results |
Remarks |
Reference |
QSAR estimate |
Water Sol: 634600 mg/L
SMILES : O([Na])S(=O)(=O)c1ccc(cc1)C(C)C CHEM : Benzenesulfonic acid, (1-methylethyl)-, sodium salt MOL FOR: C9 H11 O3 S1 Na1 MOL WT : 222.24 WSKOW v1.42 Results Log Kow (estimated) : -1.50 Log Kow (experimental): not available from database Log Kow used by Water solubility estimates: -1.50 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) : 0.456 Water Solubility at 25 deg C (mg/L): 6.346e+005
|
Valid with restrictions (2); QSAR method; Estimated values |
|
Description of key information
Substance is predicted by QSAR method (EPI Suite v 4.1/WSKOW v1.42 ) to be very soluble ( 634600 mg/l) ( >1000 mg/l) in water.
Key value for chemical safety assessment
- Water solubility:
- 634 600 mg/L
- at the temperature of:
- 25 °C
Additional information
Substance is predicted by QSAR method (EPI Suite v 4.1/WSKOW v1.42 ) to be very soluble ( 634600 mg/l) ( >1000 mg/l) in water.
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.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.
