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Environmental fate & pathways

Henry's Law constant

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Administrative data

Endpoint:
Henry's law constant
Type of information:
calculation (if not (Q)SAR)
Adequacy of study:
key study
Study period:
02.06.2016
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method

Data source

Reference
Reference Type:
study report
Title:
Unnamed
Year:
2016
Report date:
2016

Materials and methods

Test guideline
Guideline:
other: Henrywin v.3.20 of EPISuite v.4.10
Principles of method if other than guideline:
Henrywin v.3.20 of EPISuite v.4.10 (copyright 2000-2008 US EPA)

Test material

Reference
Name:
Unnamed
Type:
Constituent
Specific details on test material used for the study:
SMILES : C(CC)(CL)(C)C
CHEM : Butane, 2-chloro-2-methyl-
MOL FOR: C5 H11 CL1
MOL WT : 106.60

Results and discussion

Henry's Law constant Hopen allclose all
Key result
H:
2 580 Pa m³/mol
Temp.:
25 °C
H:
0.026 atm m³/mol
Temp.:
25 °C

Any other information on results incl. tables

Bond Est : 2.55E-002 atm-m3/mole (2.58E+003 Pa-m3/mole)

Group Est: Incomplete

--------------------------- HENRYWIN v3.20 Results --------------------------

----------+---------------------------------------------+---------+----------

CLASS | BOND CONTRIBUTION DESCRIPTION | COMMENT | VALUE

----------+---------------------------------------------+---------+----------

HYDROGEN | 11 Hydrogen to Carbon (aliphatic) Bonds | | -1.3164

FRAGMENT | 4 C-C | | 0.4652

FRAGMENT | 1 C-CL | | 0.3335

FACTOR | * A chloroalkane with only one chlorine | | .5000

----------+---------------------------------------------+---------+----------

RESULT | BOND ESTIMATION METHOD for LWAPC VALUE | TOTAL | -0.018

----------+---------------------------------------------+---------+----------

HENRYs LAW CONSTANT at 25 deg C = 2.55E-002 atm-m3/mole

= 1.04E+000 unitless

= 2.58E+003 Pa-m3/mole

--------+-----------------------------------------------+------------+--------

| GROUP CONTRIBUTION DESCRIPTION | COMMENT | VALUE

--------+-----------------------------------------------+------------+--------

| 3 CH3 (X) | | -1.86

| 1 CH2 (C)(C) | | -0.15

| MISSING Value for: C (C)(CL)(C)(C)

--------+-----------------------------------------------+------------+--------

RESULT | GROUP ESTIMATION METHOD for LOG GAMMA VALUE | INCOMPLETE | -2.01

--------+-----------------------------------------------+------------+--------

For Henry LC Comparison Purposes:

Exper Database: none available

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 1.236E-002 atm-m3/mole (1.252E+003 Pa-m3/mole)

VP: 69.3 mm Hg (source: MPBPVP)

WS: 786 mg/L (source: WSKOWWIN)

Applicant's summary and conclusion

Conclusions:
The Henrys Law Constant has been calculated to be 0.026 atm*m3/mole corresponding to 2580 Pa*m3/mole.