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Diss Factsheets
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EC number: 911-418-6 | CAS number: 55965-84-9
- Life Cycle description
- Uses advised against
- Endpoint summary
- Appearance / physical state / colour
- Melting point / freezing point
- Boiling point
- Density
- Particle size distribution (Granulometry)
- Vapour pressure
- Partition coefficient
- Water solubility
- Solubility in organic solvents / fat solubility
- Surface tension
- Flash point
- Auto flammability
- Flammability
- Explosiveness
- Oxidising properties
- Oxidation reduction potential
- Stability in organic solvents and identity of relevant degradation products
- Storage stability and reactivity towards container material
- Stability: thermal, sunlight, metals
- pH
- Dissociation constant
- Viscosity
- Additional physico-chemical information
- Additional physico-chemical properties of nanomaterials
- Nanomaterial agglomeration / aggregation
- Nanomaterial crystalline phase
- Nanomaterial crystallite and grain size
- Nanomaterial aspect ratio / shape
- Nanomaterial specific surface area
- Nanomaterial Zeta potential
- Nanomaterial surface chemistry
- Nanomaterial dustiness
- Nanomaterial porosity
- Nanomaterial pour density
- Nanomaterial photocatalytic activity
- Nanomaterial radical formation potential
- Nanomaterial catalytic activity
- Endpoint summary
- Stability
- Biodegradation
- Bioaccumulation
- Transport and distribution
- Environmental data
- Additional information on environmental fate and behaviour
- Ecotoxicological Summary
- Aquatic toxicity
- Endpoint summary
- Short-term toxicity to fish
- Long-term toxicity to fish
- Short-term toxicity to aquatic invertebrates
- Long-term toxicity to aquatic invertebrates
- Toxicity to aquatic algae and cyanobacteria
- Toxicity to aquatic plants other than algae
- Toxicity to microorganisms
- Endocrine disrupter testing in aquatic vertebrates – in vivo
- Toxicity to other aquatic organisms
- Sediment toxicity
- Terrestrial toxicity
- Biological effects monitoring
- Biotransformation and kinetics
- Additional ecotoxological information
- Toxicological Summary
- Toxicokinetics, metabolism and distribution
- Acute Toxicity
- Irritation / corrosion
- Sensitisation
- Repeated dose toxicity
- Genetic toxicity
- Carcinogenicity
- Toxicity to reproduction
- Specific investigations
- Exposure related observations in humans
- Toxic effects on livestock and pets
- Additional toxicological data
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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