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EC number: 271-676-4 | CAS number: 68603-84-9
- 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
Administrative data
Link to relevant study record(s)
- Endpoint:
- Henry's law constant
- Type of information:
- calculation (if not (Q)SAR)
- Remarks:
- Migrated phrase: estimated by calculation
- Adequacy of study:
- other information
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Accepted calculation method
- Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- Modelling with SRC - HENRYWIN v3.20: Bond estimation method
- GLP compliance:
- no
- H:
- >= 0.084 - <= 0.403 Pa m³/mol
- Temp.:
- 25 °C
- Remarks on result:
- other: Results for the constituents of this UVCB substance
- Conclusions:
- The HLC was estimated to be from 0.084 to 0.403 Pa*m³/mol at 25 °C. Based on these values and a pKa from 4.842 to 4.95, Carboxylic acids, C5-9 are not expected to evaporate from the water surface and moist soil.
Reference
The estimate refers to the uncharged molecule.
Consituent Nonanoic Acid
The Henry's Law constant (HLC) of nonanoic acid was calculated using the bond estimation method of the program SRC - HENRYWIN (v3.20). The HLC was estimated to be 0.403 Pa*m³/mol at 25 °C. This estimate refers to the uncharged molecule.
The dissociation constant (pKa) of 4.95 (1) indicates that nonanoic acid will exist almost entirely in the anion form under environmental conditions. Therefore, volatilisation is not expected.
(1)Dean, J.A. Handbook of Organic Chemistry. New York, NY: McGraw-Hill Book Co., 1987., p. 8-45.
Consituent Octanoic Acid
The Henry's Law constant (HLC) of nonanoic acid was calculated using the bond estimationmethod of the program SRC - HENRYWIN (v3.20). The HLC was estimated to be 0.237 Pa*m³/mol at 25 °C. This estimate refers to the uncharged molecule.
The pKa of octanoic acid is 4.89(1), indicating that this compound will exist almost entirely in the anion form in the environment . Therefore, volatilisation is not expected.
(1) Dean JA; Handbook of Organic Chemistry, NY, NY: McGraw-Hill, Inc p. 8-45 (1987).
Consituent Heptanoic Acid
The Henry's Law constant (HLC) of nonanoic acid was calculated using the bond estimation method of the program SRC - HENRYWIN (v3.20). The HLC was estimated to be 0.229 Pa*m³/mol at 25 °C. This estimate refers to the uncharged molecule.
The dissociation constant (pKa) of 4.893 (1) indicates that heptanoic acid will exist almost entirely in the anion form under environmental conditions. Therefore, volatilisation is not expected.
(1)Dean, J.A. Handbook of Organic Chemistry. New York, NY: McGraw-Hill Book Co., 1987., p. 8-31 (1987).
Consituent Hexanoic Acid
The Henry's Law constant (HLC) of Hexanoic acid was calculated using the bond estimation method of the program SRC - HENRYWIN (v3.20). The HLC was estimated to be 0.172 Pa*m³/mol at 25 °C. This estimate refers to the uncharged molecule.
The dissociation constant (pKa) 4.88 (1) indicates that hexanoic acid will exist almost entirely in the anion form under environmental conditions. Therefore, volatilisation is not expected
(1) Riddick, JA et al;. Techniques of Chemistry 4th ed Volume II. Organic Solvents. New York, NY: John Wiley and Sons, pp 372 (1985).
Consituent Pentanoic Acid
The Henry's Law constant (HLC) of Hexanoic acid was calculated using the bond estimation method of the program SRC - HENRYWIN (v3.20). The HLC was estimated to be 0.084 Pa*m³/mol at 25 °C. This estimate refers to the uncharged molecule.
The dissociation constant (pKa)4.842 at 25 deg C(1) indicates that pentanoic acid will exist almost entirely in the anion form under environmental conditions. Therefore, volatilisation is not expected
(1) Dean, J.A. Handbook of Organic Chemistry. New York, NY: McGraw-Hill Book Co., 1987., p. 8-45.
Description of key information
HLC from 0.084 to 0.403 Pa.m3/mol
Key value for chemical safety assessment
- Henry's law constant (H) (in Pa m³/mol):
- 0.084
- at the temperature of:
- 25 °C
Additional information
The Henry's Law constant (HLC) of carboxylic acids, C5 -9 was calculated using the HENRYWIN v3.20 program. The HLC was calculated for the single constituents to be from 0.084 to 0.403 Pa*m³/mol at 25 °C. Therefore, volatilisation is not expected.
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