Registration Dossier
Registration Dossier
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EC number: 209-836-2 | CAS number: 594-36-5
Henry's Law constant
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:
- 2 016
- 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 substance name:
- 2-chloro-2-methylbutane
- EC Number:
- 209-836-2
- EC Name:
- 2-chloro-2-methylbutane
- Cas Number:
- 594-36-5
- Molecular formula:
- C5H11Cl
- IUPAC Name:
- 2-chloro-2-methylbutane
Constituent 1
- 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.
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