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EC number: 453-460-3 | 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
Henry's Law constant
Administrative data
Link to relevant study record(s)
- Endpoint:
- Henry's law constant
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- 05 May 2016
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Validated calculation method
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
- Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- QSAR determination using a bond or group contribution estimation method.
- GLP compliance:
- no
- H:
- > 0 atm m³/mol
- Temp.:
- 25 °C
- Remarks on result:
- other: Group contribution method (4.99 E-16 atm m3/moL); Bond contribution method (2.23 E-13 atm m3/moL)
- H:
- > 0 Pa m³/mol
- Remarks on result:
- other: Group contribution method (5.06 E-11 Pa m3/moL); Bond contribution method (2.26 E-08 Pa m3/moL)
- Key result
- H:
- 13.1 atm m³/mol
- Temp.:
- 25 °C
- Remarks on result:
- other: Calculated by EPISUITE using experimentally determined vapour pressure divided by water solubility
- Conclusions:
- Henry's Law constant was calculated to be 5.06 E-11 to 2.26 E-08 Pa m3/moL indicating the substance is unlikely to partition to air. However, by considering the ratio between experimentally determined values for vapour pressure and water solubility, EPISUITE predicts Henry's Law constant to be 0.098 atm m3/moL and calculates half-life for volatilisation from water to be 3.398 hours (modal river) and 13.11 days (modal lake).
- Executive summary:
Henry's Law constant was calculated to be 4.99 E-16 to 2.23 E-13 atm m3/moL or 5.06 E-11 to 2.26 E-08 Pa m3/moL, which indicates the substance is unlikely to partition to air. However, by considering the ratio between experimentally determined values for vapour pressure and water solubility, EPISUITE predicts Henry's Law constant to be 0.098 atm m3/moL and calculates half-life for volatilisation from water to be 3.398 hours (modal river) and 13.11 days (modal lake). Nevertheless, the test item is non-hazardous to the environment and the percentage in the atmospheric compartment is low. It is therefore concluded that the registered substance presents no hazard to air.
- Endpoint:
- Henry's law constant
- Type of information:
- (Q)SAR
- Remarks:
- Migrated phrase: estimated by calculation
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Calculation based on a measured water solubility value and vapour pressure
- Principles of method if other than guideline:
- Calculated from the measured water solubility and vapour pressure
- GLP compliance:
- no
- H:
- 0 - 0.001 Pa m³/mol
- Temp.:
- 25 °C
- Executive summary:
Henry's law constant was calculated to be 8.7E-04Pa.m3/mol at 25 °C based on experimental water solubility vapour pressures. This value indicates a low rate of volatilisation from surface water is expected.
- Endpoint:
- Henry's law constant
- Type of information:
- read-across from supporting substance (structural analogue or surrogate)
- Remarks:
- Migrated phrase: estimated by calculation
- Adequacy of study:
- key study
- Justification for type of information:
- To register EC453-460-3 under REACH program, a read-across approach for fulfillment of the endpoints has been adopted. EC453-460-3 is an aliphatic ester and fits the description of polyol esters category in HPV program (High Production Volume, US-EPA). The distinguishing feature of polyol esters category is that the fatty acids were linked to one or more of the multiple hydroxyl groups present in the polyol (alcohol portion of ester). The focus of this correspondence is to support read across to EC613-848-7 (target) which provided key studies to determine hazard profile of EC453-460-3 (target), published information on other structurally analogous polyol esters were served as supporting evidence.
- Reason / purpose for cross-reference:
- read-across source
- H:
- 0 - 0.001 Pa m³/mol
- Temp.:
- 25 °C
- Executive summary:
Henry's law constant was calculated to be 8.7E-04Pa.m3/mol at 25 °C based on experimental water solubility vapour pressures. This value indicates a low rate of volatilisation from surface water is expected.
Referenceopen allclose all
Description of key information
Henry's Law constant was calculated to be 4.99 E-16 to 2.23 E-13 atm m3/moL or 5.06 E-11 to 2.26 E-08 Pa m3/moL (EPISUITE HENRYWIN v.3.20)
Key value for chemical safety assessment
Additional information
Henry's Law constant was calculated to be 4.99 E-16 to 2.23 E-13 atm m3/moL or 5.06 E-11 to 2.26 E-08 Pa m3/moL, which indicates the substance is unlikely to partition to air. However, by considering the ratio between experimentally determined values for vapour pressure and water solubility, EPISUITE predicts Henry's Law constant to be 0.098 atm m3/moL and calculates half-life for volatilisation from water to be 3.398 hours (modal river) and 13.11 days (modal lake). Nevertheless, the test item is non-hazardous to the environment and the percentage in the atmospheric compartment is low. It is therefore concluded that the registered substance presents no hazard to air.
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.
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