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Physical & Chemical properties

Water solubility

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water solubility
Type of information:
Adequacy of study:
key study
Study period:
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
no guideline followed
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 datagaps
GLP compliance:
Type of method:
other: fragment analysis
Specific details on test material used for the study:
No test material used
CAS: 2057-49-0
SMILES: n(ccc(c1)CCCc(cccc2)c2)c1
Key result
Water solubility:
318.5 mg/L
Conc. based on:
test mat.
25 °C
Remarks on result:
other: assume neutral pH
Details on results:
Results based on data found within a Q(SAR) report


Water Sol from Kow (WSKOW v1.42) Results:



Water Sol: 318.5 mg/L


SMILES : n(ccc(c1)CCCc(cccc2)c2)c1

CHEM  : Pyridine, 4-(3-phenylpropyl)-

MOL FOR: C14 H15 N1

MOL WT : 197.28

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

Log Kow (estimated) : 4.04

Log Kow (experimental): not available from database

Log Kow used by Water solubility estimates: 4.04


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

--------------------  -----

Pyridine, alkyl      1.300


Log Water Solubility (in moles/L) : -2.792

Water Solubility at 25 deg C (mg/L): 318.5

The boiling point of the substance was estimated to be 318.5 mg/L using water solubility using WSKOW v1.42 of EPI-Suite v4.11.

Description of key information

318.5 mg/L (est.)

Key value for chemical safety assessment

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

Additional information

estimated using EPI-Suite v4.11, module Kow (WSKOW v1.42)