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EC number: 248-324-3 | CAS number: 27206-35-5
- 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:
- supporting study
- Study period:
- 2012
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with limited documentation / justification
- Remarks:
- Scientifically acceptable calculation method
- Justification for type of information:
- The Henry Law Constant has only been calculated for the PNEC calculation, this endpoint is not a REACH requirement for Annex IX registration and hence, it is only entered as supporting study with limited documentation.
HENRYWIN estimates the Henry's Law Constant of organic compounds at 25°C using the methodology originally described by Hine and Mookerjee (1975). The original methodology was updated and expanded at Syracuse Research Corporation as described in Meylan and Howard (1991). A subsequent update (HENRYWIN version 2) included additional fragment and correction factors. The current HENRYWIN program (version 3) extends the methodology to allow estimation of Henry's law constant over a temperature range (0 to 50°C). In addition, version 3 includes an experimental Henry's law constant database of 1829 compounds.
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 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).
The bond and group contribution values in HENRYWIN use log units described by either LWAPC (log water-to-air partition coefficient) or Log Gamma. LWAPC and Log Gamma are the same; they reflect the terminology of the respective journal articles. They are the logarithm of the reciprocal unitless HLC. The unitless HLC is converted to units of atm-m3/mole by multiplying it by the gas constant (8.206x10-5 atm-m3/mole K) and the temperature (deg K).
References:
Hine, J. and Mookerjee, P.K. 1975. The intrinsic hydrophilic character of organic compounds. Correlations in terms of structural contributions. J. Org. Chem. 40: 292-298.
Meylan WM, Howard PH. 1991. Bond contribution method for estimating Henry's law constants. Environ Toxicol Chem 10:1283–93.
Data source
Reference
- Reference Type:
- other: software application
- Title:
- US EPA. [2012]. Estimation Programs Interface Suite™ for Microsoft® Windows, v 4.10 . United States Environmental Protection Agency, Washington, DC, USA ; HENRYWIN™ Version 3.20
- Author:
- U.S. Environmental Protection Agency 1200 Pennsylvania Ave., N.W. (Mail Code 7406M) Washington, DC 20460
- Year:
- 2 012
- Bibliographic source:
- http://www.epa.gov/oppt/exposure/pubs/episuite.htm
Materials and methods
Test guideline
- Guideline:
- other: REACH guidance on QSARs Chapter R.6 , May 2008
- Principles of method if other than guideline:
- The calculation of the Henry´s Law Constant of the test material was performed with US-EPA software EPIWIN/HENRYWIN v3.20. The Program uses two different models for this approach: Bond Method and Group Method.
- GLP compliance:
- no
- Remarks:
- not applicable
Test material
- Reference substance name:
- Disodium 3,3'-dithiobis[propanesulphonate]
- EC Number:
- 248-324-3
- EC Name:
- Disodium 3,3'-dithiobis[propanesulphonate]
- Cas Number:
- 27206-35-5
- Molecular formula:
- C6H14O6S4.2Na
- IUPAC Name:
- disodium 3,3'-disulfanediyldipropane-1-sulfonate
- Details on test material:
- SMILES : S(=O)(=O)(O([Na]))CCCSSCCCS(=O)(=O)O([Na])
Constituent 1
Results and discussion
Henry's Law constant Hopen allclose all
- H:
- < 0 Pa m³/mol
- Temp.:
- 25 °C
- Remarks on result:
- other: Bond Method estimation
- H:
- 0 atm m³/mol
- Temp.:
- 25 °C
- Remarks on result:
- other: Bond Method estimation
- Remarks on result:
- other: Group Method estimation: Incomplete Result
Applicant's summary and conclusion
- Conclusions:
- The study report describes a scientifically accepted calculation method for the biodegradability prediction using the US-EPA software HENRYWIN v3.20 .No GLP criteria are applicable for the usage of this tool and the QSAR estimation is easily repeatable.
- Executive summary:
The prediction for the distribution between aqueous solution and air for the test substance was determined by the computer program HENRYWIN v3.20 (EPIWIN software) by US-EPA .Henry´s law states that the solubility of a gas in a liquid solution at a constant temperature will be proportional to the partial pressure of the gas which is above the solution (Henry, W., 1803). Sometimes, the term “air/water partition coefficient” refers to the dimensionless Henry´s law constant (HLC) and therefore describes the ration of the equilibrium concentration of a dissolved substance in air and water. The program calculates the Henry´s Law Constant based on the Bond Method of 1.13 E-011 Pa*m³/mol at an ambient temperature of 25 °C. The Group Method shows an "Incomplete Result".
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