Registration Dossier
Registration Dossier
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EC number: 911-418-6 | CAS number: 55965-84-9
Henry's Law constant
Some information in this page has been claimed confidential.
Administrative data
- Endpoint:
- Henry's law constant
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: QSAR calculation with a main component of the substance, using a reliable and scientifically accepted method.
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 015
- Report date:
- 2015
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- other: QSAR
- Principles of method if other than guideline:
- Calculation based on HENRYWIN v3.20, Estimation Programs Interface Suite™ for Microsoft® Windows v 4.11. US EPA, United States Environmental Protection Agency, Washington, DC, USA.
- GLP compliance:
- no
Test material
- Details on test material:
- - Name of test material (as cited in study report): 2-methyl-2H-isothiazol-3-one
- Smiles notation ((if other than submission substance): S1N(C)C(=O)C=C1
- Analytical purity: not applicable
Constituent 1
Results and discussion
Henry's Law constant H
- H:
- 0.005 Pa m³/mol
- Temp.:
- 25 °C
- Remarks on result:
- other: Bond estimation
Any other information on results incl. tables
SMILES : S1N(C)C(=O)C=C1
CHEM : 3(2H)-ISOTHIAZOLONE,2-METHYL-
MOL FOR: C4 H5 N1 O1 S1
MOL WT : 115.15
--------------------------- HENRYWIN v3.20 Results --------------------------
----------+---------------------------------------------+---------+----------
CLASS | BOND CONTRIBUTION DESCRIPTION | COMMENT | VALUE
----------+---------------------------------------------+---------+----------
HYDROGEN | 3 Hydrogen to Carbon (aliphatic) Bonds | | -0.3590
HYDROGEN | 2 Hydrogen to Carbon (olefinic) Bonds | | -0.2010
FRAGMENT | 1 C-N | | 1.3010
FRAGMENT | 1 Cd-CO | | 1.9260
FRAGMENT | 1 CO-N | | 2.4261
FRAGMENT | 1 N-S | ESTIMATE| 0.0000
FRAGMENT | 1 Cd-S | ESTIMATE| 0.6000
FRAGMENT | 1 Cd=Cd | | 0.0000
----------+---------------------------------------------+---------+----------
RESULT | BOND ESTIMATION METHOD for LWAPC VALUE | TOTAL | 5.693
----------+---------------------------------------------+---------+----------
HENRYs LAW CONSTANT at 25 deg C = 4.96E-008 atm-m3/mole
= 2.03E-006 unitless
= 5.02E-003 Pa-m3/mole
Applicant's summary and conclusion
- Conclusions:
- The Henry´s Law constant was estimated to be 0.00502 Pa m3 / mole
- Executive summary:
The Henry´s Law constant was estimated to be 0.00502 Pa m3 / mole.
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