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EC number: 200-624-5 | CAS number: 66-25-1
- 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
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- Endpoint summary
- Stability
- Biodegradation
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- 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
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- Toxicological Summary
- Toxicokinetics, metabolism and distribution
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- 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:
- 2019-01-23
- 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:
- 1. SOFTWARE
EPIWIN v4.1
2. MODEL (incl. version number)
HENRYWIN v3.20
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
O=CCCCCC
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
please refer to attached QMRF
5. APPLICABILITY DOMAIN
please refer to attached QPRF - Guideline:
- other: REACH Guidance R.6
- Principles of method if other than guideline:
- - Software tool(s) used including version:
EPIWIN v4.1
- Model(s) used: HENRYWIN v3.20
- Model description: see field 'Justification for non-standard information', 'Attached justification'
- Justification of QSAR prediction: see field 'Justification for type of information', 'Attached justification' - Specific details on test material used for the study:
- O=CCCCCC
- Key result
- H:
- 21.3 Pa m³/mol
- Temp.:
- 25 °C
- Remarks on result:
- other: Bond method
- H:
- 24.2 Pa m³/mol
- Temp.:
- 25 °C
- Remarks on result:
- other: Group method
- H:
- 21.6 Pa m³/mol
- Temp.:
- 25 °C
- Remarks on result:
- other: experimental result
- Conclusions:
- The Henry's Law Constant was predicted to be 21.3 Pa m3/mol at 25°C.
- Executive summary:
The Henry's Law Constant at 25°C was modelled with the QSAR model HENRYWIN v3.20 implemented in EPIWIN v4.10. Using the Bond method, it was predicted to be 21.3 Pa m3/mol at 25°C.
Reference
Bond Est : 2.11E-004 atm-m3/mole (2.13E+001 Pa-m3/mole)
Group Est: 2.39E-004 atm-m3/mole (2.42E+001 Pa-m3/mole)
SMILES : O=CCCCCC
CHEM : Hexanal
MOL FOR: C6 H12 O1
MOL WT : 100.16
--------------------------- HENRYWIN v3.20 Results --------------------------
Experimental Database Structure Match:
Name : HEXANAL
CAS Num : 000066-25-1
Exp HLC : 2.13E-04 atm-m3/mole (21.6 Pa-m3/mole)
Temper : 25 deg C
Exp Ref : BUTTERY,RG ET AL. (1969)
----------+---------------------------------------------+---------+----------
CLASS | BOND CONTRIBUTION DESCRIPTION | COMMENT | VALUE
----------+---------------------------------------------+---------+----------
HYDROGEN | 11 Hydrogen to Carbon (aliphatic) Bonds | | -1.3164
HYDROGEN | 1 Hydrogen to Carbonyl (C=O) Bonds | | 1.2103
FRAGMENT | 4 C-C | | 0.4652
FRAGMENT | 1 C-CO | | 1.7057
----------+---------------------------------------------+---------+----------
RESULT | BOND ESTIMATION METHOD for LWAPC VALUE | TOTAL | 2.065
----------+---------------------------------------------+---------+----------
HENRYs LAW CONSTANT at 25 deg C = 2.11E-004 atm-m3/mole
= 8.61E-003 unitless
= 2.13E+001 Pa-m3/mole
--------+-----------------------------------------------+------------+--------
| GROUP CONTRIBUTION DESCRIPTION | COMMENT | VALUE
--------+-----------------------------------------------+------------+--------
| 1 CH3 (X) | | -0.62
| 3 CH2 (C)(C) | | -0.45
| 1 CH2 (C)(CO) | | -0.15
| 1 CO-H (Y) {Y=C,O,Cd,Car} | | 3.23
--------+-----------------------------------------------+------------+--------
RESULT | GROUP ESTIMATION METHOD for LOG GAMMA VALUE | TOTAL | 2.01
--------+-----------------------------------------------+------------+--------
HENRYs LAW CONSTANT at 25 deg C = 2.39E-004 atm-m3/mole
= 9.77E-003 unitless
= 2.42E+001 Pa-m3/mole
Description of key information
The Henry's Law Constant at 25°C was modelled with the QSAR model HENRYWIN v3.20 implemented in EPIWIN v4.10. Using the Bond method, it was predicted to be 0.213 Pa-m3/mol.
Key value for chemical safety assessment
- Henry's law constant (H) (in Pa m³/mol):
- 21.3
- at the temperature of:
- 25 °C
Additional information
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