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Diss Factsheets
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EC number: 204-783-1 | CAS number: 126-33-0
- 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
Administrative data
- Endpoint:
- Henry's law constant
- Type of information:
- (Q)SAR
- Adequacy of study:
- other information
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: QSAR calculated endpoint, considered reliable and suitable for assessment
- Justification for type of information:
- EPI Suite has undergone detailed review by a panel of EPA’s independent Science Advisory Board (SAB) (http://www.epa.gov/sab/).
Data source
Reference
- Reference Type:
- publication
- Title:
- HENRYWIN V 3.2 USEPA QSAR
- Author:
- Meylan and Howard
- Year:
- 1 991
- Bibliographic source:
- US EPA
Materials and methods
Test guideline
- Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- HENRYWIN estimates Henry's Law Constant (HLC) by two separate methods that yield two separate estimates. The first method is the Bond Contribution Method and the second is the Group Contribution Method. The Bond Method is able to estimate many more types of structures than the Group Method because it has a more extensive library of bond contribution values.
HENRYWIN requires only a chemical structure to make these predictions. Structures are entered into HENRYWIN by SMILES (Simplified Molecular Input Line Entry System) notations. The six methods of entering a SMILES are listed in the Entering Data-SMILES section.
The following abstract from the Meylan and Howard (1991) article briefly summarizes the bond methodology:
"Bond contribution values, used to estimate Henry's law constant (HLC)(air-to-water partition coefficient) from chemical structure, have been determined for 59 chemical bonds by a least-square analysis of HLCs for 345 organic compounds. A correlation coefficient (r2) of 0.94 was determined for the relationship between known LWAPCs (log water-to-air partition coefficients) and bond estimated LWAPCs for the 345 compound data set. The correlation increases to 0.97 when quantified correction factors are applied to selected chemical classes. The ability of the bond method to estimate LWAPCs is demonstrated by a validation test set of 74 diverse and structurally complex compounds that were not included in the least-square analysis. The correlation coefficient for the validation set is 0.96." (Note: the bond value and correction factor list has been expanded significantly since the journal article was published). - GLP compliance:
- not specified
Test material
- Reference substance name:
- Tetrahydrothiophene 1,1-dioxide
- EC Number:
- 204-783-1
- EC Name:
- Tetrahydrothiophene 1,1-dioxide
- Cas Number:
- 126-33-0
- Molecular formula:
- C4H8O2S
- IUPAC Name:
- 1λ⁶-thiolane-1,1-dione
- Details on test material:
- Not applicable
Constituent 1
Results and discussion
Henry's Law constant H
- H:
- 0.491 Pa m³/mol
- Temp.:
- 25 °C
- Remarks on result:
- other: Based on bond estimation method
Applicant's summary and conclusion
- Conclusions:
- The Henry's law constant of sulfolane is calculated to be 0.491 Pa m3/mol
- Executive summary:
The Henry's law constant of sulfolane was estimated to be 0.491 Pa m3/mol using the US EPA QSAR, HENRYWIN v3.2. The QSAR calculation was based on the bond estimation method. This method is considered appropriate for assessment of this endpoint.
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.