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Physical & Chemical properties

Water solubility

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Endpoint:
water solubility
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: scientifically accepted calculation method
Justification for type of information:
QSAR prediction
Qualifier:
according to
Guideline:
other: REACH guidance on QSARs Chapter R.6 , May 2008
Deviations:
not applicable
GLP compliance:
no
Remarks:
QSAR
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 Octadecane falls in the applicability domain of the model.
A log Kow of 8.0 was used for the estimation. It is appropriate to limit predicted values (9.18, actually estimated by WSKOW) to a maximum of log Kow = 8.0 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.

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

Log Kow (estimated) : 9.18

Log Kow (experimental): not available from database

Log Kow used by Water solubility estimates: 8.00 (user entered)

Equation Used to Make Water Sol estimate:

Log S (mol/L) = 0.693-0.96 log Kow-0.0092(Tm-25)-0.00314 MW + Correction

Melting Pt (Tm) = 28.00 deg C (Use Tm = 25 for all liquids)

Correction(s): Value

-------------------- -----

Hydrocarbon -0.441

Log Water Solubility (in moles/L) : -8.255

Water Solubility at 25 deg C (mg/L): 0.001416

Conclusions:
Interpretation of results: insoluble (< 0.1 mg/L)
water solubility (est. by WSKOW) = 0.001416 mg/L (at 25°C)
Executive summary:

According to the WSKOW program in EPIWIN, the water solubility of Octadecane is 0.001416 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 (28°C); both values were manually entered into the software.

Endpoint:
water solubility
Type of information:
experimental study
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: peer-reviewed database
Qualifier:
according to
Guideline:
other: no data
Deviations:
not specified
GLP compliance:
not specified
Type of method:
other: no data
Key result
Water solubility:
0.006 mg/L
Temp.:
25 °C
Remarks on result:
other: pH: no data
Details on results:
Ref: Yalkowsky,SH & Dannenfelser,RM (1992)
Conclusions:
Interpretation of results: insoluble (< 0.1 mg/L)
water solubility = 0.006 mg/L (at 25°C)
Executive summary:

According to the SRC PhysProp Database, the water solubility of Octadecane is 0.006 mg/L (at 25°C) based upon experimental measurement.

Endpoint:
water solubility
Type of information:
other: data from handbook
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: peer-reviewed handbook
Qualifier:
according to
Guideline:
other: no data
Deviations:
not specified
GLP compliance:
not specified
Type of method:
other: data from handbook
Key result
Water solubility:
0.002 mg/L
Temp.:
25 °C
Remarks on result:
other: water solubility stated in handbook: 0.0000021 g/kg H2O; re-calculated by applicant: 0.0021 mg/L
Conclusions:
Interpretation of results: insoluble (< 0.1 mg/L)
water solubility = 0.0021 mg/L (at 25°C)
Executive summary:

According to the CRC Handbook of Chemistry and Physics, the water solubility of Octadecane is 0.0021 mg/L (at 25°C).

No further details are reported in the handbook on the determination.

Description of key information

1) 0.0021 mg/L (25°C, insoluble (< 0.1 mg/L), CRC Handbook, 2005)

2) 0.006 mg/L (25°C, insoluble (< 0.1 mg/L), exp. value, SRC PhysProp Database, 2008)

3) 0.001416 mg/L (25°C, insoluble (< 0.1 mg/L), QSAR estimation using WSKOW v1.42 (EPIWIN software) by US-EPA)

Key value for chemical safety assessment

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

Additional information

An experimentally derived value is available for Octadecane (derived from the SRC PhysProp Database). The result is on the one hand in line with literature data (CRC Handbook) and on the other hand, with an estimated value using WSKOW v1.42 (EPIWIN software) by US-EPA.

The available information is consistent and provides sufficient data to allow a reliable result to be determined.