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Diss Factsheets
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EC number: 700-992-1 | CAS number: -
- 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
![](https://echa.europa.eu/o/diss-blank-theme/images/factsheets/A-REACH/factsheet/print_environmental-fate-and-pathways.png)
Henry's Law constant
Administrative data
- Endpoint:
- Henry's law constant
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- 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 adequate and reliable documentation / justification
- Justification for type of information:
- see attached justification
1. SOFTWARE
EPI Suite 4.10
2. MODEL (incl. version number)
HenryWin v3.20
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
see confidential details on test material
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
see attached justification
5. APPLICABILITY DOMAIN
see attached justification
6. ADEQUACY OF THE RESULT
see attached justification
Data source
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- other: REACh guidance document on QSAR R.6 QSAR method used
- Principles of method if other than guideline:
- - Software tool(s) used including version: EPI Suite 4.10,
- Model(s) used:
HenryWin v3.20
- Model description: see 'Attached justification' QMRF (QPRF) HENRYWIN_Tetrabutan_representatives.pdff
- Justification of QSAR prediction: see 'Attached justification' QMRF (QPRF) HENRYWIN_Tetrabutan_representatives.pdf - GLP compliance:
- no
Test material
- Details on test material:
- Four representative structures of Tetrabutane (C16) with different amount of branching are listet with corresponding SMILES
Hexadecane: CCCCCCCCCCCCCCCC
5-ethyl-6-propylundecane: CCCCC(CC)C(CCC)CCCCC
4,5-diethyl-3,4,5,6-tetramethyloctane: CCC(C)C(CC)(C)C(CC)(C)C(C)CC
3,4,5,6,7,8-hexamethyldecane: CCC(C(C(C(C(C(CC)C)C)C)C)C)C
Results and discussion
Henry's Law constant Hopen allclose all
- H:
- >= 2 900 000 - <= 5 400 000 Pa m³/mol
- Temp.:
- 25 °C
- Remarks on result:
- other: lower value: bond estimation, upper value: group estimation
- Remarks:
- substance 1 (see confidential information on test material)
- H:
- >= 2 900 000 - <= 7 800 000 Pa m³/mol
- Temp.:
- 25 °C
- Remarks on result:
- other: lower value: bond estimation, upper value: group estimation
- Remarks:
- substance 2 (see confidential information on test material)
- H:
- >= 2 900 000 - <= 11 000 000 Pa m³/mol
- Temp.:
- 25 °C
- Remarks on result:
- other: lower value: bond estimation, upper value: group estimation
- Remarks:
- substance 3 (see confidential information on test material)
- H:
- >= 2 900 000 - <= 16 000 000 Pa m³/mol
- Temp.:
- 25 °C
- Remarks on result:
- other: lower value: bond estimation, upper value: group estimation
- Remarks:
- substance 4 (see confidential information on test material)
Any other information on results incl. tables
see attachment: Henry 4 Tetrabutanes (C16).pdf
Applicant's summary and conclusion
- Conclusions:
- The Henry's law constant at 25 °C for 4 representative C16 isomers (linear to extremely branched) of the UVCB substance tetrabutane are 2.9x10exp6 Pa m3/mol (bond method) respective 5.4x10exp6 - 1.6x10exp7 Pa m3/mol (group method).
- Executive summary:
For 4 representative Tetrabutane (C16) structures with different degree of branching (ranging from not branched to extremely branched), the Henry's Law constant was calculated with HENRYWIN v3.2 (based on SMILES code) at 25 °C.
The Henry's Law constant describes the vapour pressure of a substance in water or in other words the tendency of a substance to vaporize from water into air.
The Henry's law constant at 25 °C for 4 representative C16 isomers (linear to extremely branched) of the UVCB substance tetrabutane are 2.9x10exp6 Pa m3/mol (bond method) respective 5.4x10exp6 - 1.6x10exp7 Pa m3/mol (group method).
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.
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