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Environmental fate & pathways

Henry's Law constant

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Administrative data

Link to relevant study record(s)

Reference
Endpoint:
Henry's law constant
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
1 (reliable without restriction)
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
Principles of method if other than guideline:
EPI Suite v.4.11 calculation with HENRYWIN v3.20
GLP compliance:
no
Specific details on test material used for the study:
INPUT PARAMETERS

SMILES : O(C1CC)C1
Molecular weight : 72.11
Log Kow (octanol-water):-
Boiling Point (deg C) : 63.30
Melting Point (deg C) : -150.00
Vapor Pressure (mm Hg) : 180
Water Solubility (mg/L): 95000
Henry LC (atm-m3/mole) : -
H:
21.481 Pa m³/mol
Temp.:
25 °C
Remarks on result:
other: Bond contribution method, the substance is within the applicability domain of the model

QPRF: Bond contribution method
















































































































Model: HENRYWIN 3.20Bond contribution method  
Substance:    
CAS-#: 106-88-7
SMILES: O(C1CC)C1
        
        
HLC Appendix D, Table D-1: Bond Contribution Values Derived by Least-Square Regression Analysis   
BondCoefficient
Value		No. Compounds
 in Training Set
containing
the Bond		Maximum No.
of instances of
each Bond
occurring in any
single compound		CommentNo. of instances
of each bond
found for the
current substance		  
C-H -0.11967728427Hydrogen bond8  
C-C 0.1163042009 3  
C-O 1.085473834 2  
     .  
     .  
Conclusions:
The substance will not evaporate into the atmosphere from the water surface.

Description of key information

From the water surface, the substance will slowly evaporate into the atmosphere.

Key value for chemical safety assessment

Henry's law constant (H) (in Pa m³/mol):
21.481
at the temperature of:
25 °C

Additional information

Henry´s law constant at 25°C was estimated to be 21.48 Pa*m3/mole by  HENRYWIN v3.20 [BASF, 2014].