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Water solubility

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Reference
Endpoint:
water solubility
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
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
2. MODEL (incl. version number)
4.11
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
C(CCCCCCCCCCCCCCC)C
Qualifier:
according to guideline
Guideline:
other: REACH guidance on QSARs Chapter R.6 , May 2008
Deviations:
not applicable
GLP compliance:
no
Remarks:
(not applicable)
Type of method:
other: water solubility estimate from Log Kow (WSKOW v1.42)
Key result
Water solubility:
0 mg/L
Temp.:
25 °C
Remarks on result:
other: calculation based on estimated / limited octanol-water partition coefficient (8.0) and experimental melting point (28°C)
Details on results:
The substance Heptadecane falls in the applicability domain of the model.
A log Kow of 8.69 was used for the estimation. It is appropriate to limit predicted values (9.18, actually estimated by WSKOW) to a maximum of log Kow = 8.69 since higher values can neither be reliably measured nor have any real scientific meaning. This value represents the maximum valid logPow value in EUSES or EU-TGD approach.

                   Water Sol: 0.0002938 mg/L

SMILES : C(CCCCCCCCCCCCCCC)C

CHEM   :

MOL FOR: C17 H36

MOL WT : 240.48

---------------------------------- WSKOW v1.42 Results ------------------------

Log Kow  (estimated)  :  8.69

Log Kow (experimental):  not available from database

Log Kow used by Water solubility estimates:  8.69

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) :  -8.913

  Water Solubility at 25 deg C (mg/L):  0.0002938

Conclusions:
Interpretation of results (migrated information): insoluble (< 0.1 mg/L)
water solubility (est. by WSKOW) = 0.0002938 mg/L (at 25°C)
Executive summary:

According to the WSKOW program in EPIWIN, the water solubility of Heptadecane is 0.0002938 mg/L (at 25°C). The estimation is based on an estimated octanol-water partition coefficient that was limited to 8.0 and an experimental determined melting point (24°C).

Description of key information

Key value for chemical safety assessment

Water solubility:
0 mg/L
at the temperature of:
25 °C

Additional information