Registration Dossier
Registration Dossier
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EC number: 833-435-7 | CAS number: 2133415-29-7
Water solubility
Administrative data
Link to relevant study record(s)
- Endpoint:
- water solubility
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- 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:
- 1. SOFTWARE
EPISuite (v4.11)
2. MODEL (incl. version number)
WSKOW v1.42
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
SMILES: CCCCCCCCCCCCCCCC - Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- - Software tool(s) used including version: EPISuite v4.11
- Model(s) used: WSKOW v1.42 - Key result
- Water solubility:
- ca. 0.001 mg/L
- Conc. based on:
- test mat.
- Temp.:
- 25 °C
- pH:
- 7
- Details on results:
- Water Sol: 0.0009193 mg/L
Experimental Water Solubility Database Match:
Name : N-HEXADECANE
CAS Num : 000544-76-3
Exp WSol : 0.0009 mg/L (25 deg C)
Exp Ref : SUTTON,C & CALDER,JA (1974)
SMILES : CCCCCCCCCCCCCCCC
CHEM :
MOL FOR: C16 H34
MOL WT : 226.45
---------------------------------- WSKOW v1.42 Results ------------------------
Log Kow (estimated) : 8.20
Log Kow (experimental): not available from database
Log Kow used by Water solubility estimates: 8.20
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
-------------------- -----
Hydrocarbon -0.537
Log Water Solubility (in moles/L) : -8.391
Water Solubility at 25 deg C (mg/L): 0.0009193 - Executive summary:
Water solubility for Hexadecane was calculated using the WSKOW method. With the program WSKOW v1.42 (part of US EPA EPI Suite v4.11), a water solubility of 0.0009 mg/L was determined.
Reference
Description of key information
Key value for chemical safety assessment
- Water solubility:
- 0.001 mg/L
- at the temperature of:
- 25 °C
Additional information
Water solubility for Hexadecane was calculated using the WSKOW method. With the program WSKOW v1.42 (part of US EPA EPI Suite v4.11), a water solubility of 0.0009 mg/L was determined.
Therefore the water solubility for Alkanes, C16 -47, branched and linear is < 0.0009 mg/L
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