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EC number: 217-168-8 | CAS number: 1761-71-3
- 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
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: validated QSAR model, part of OECD (Q)SAR Toolbox.
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
- Principles of method if other than guideline:
- Calculation based on HENRYWIN v3.20, Estimation Programs Interface Suite™ for Microsoft® Windows v 4.00. US EPA, United States Environmental Protection Agency, Washington, DC, USA.
- GLP compliance:
- no
- Remarks:
- not applicable
- H:
- 0 Pa m³/mol
- Temp.:
- 25 °C
- Conclusions:
- The QSAR model HENRYWIN v3.20, a validated QSAR model, part of OECD (Q)SAR Toolbox, was used to estimate the Henry’s law constant of PACM (4,4'-methylenebis(cyclohexylamine)). The model estimated the Henry’s law constant to be 4.6E-04 Pa-m3/mol (i.e., 4.54E-09 atm-m3/mol) by the Bond Contribution Method. PACM appears to be largely within the estimation domain of the model, based on its molecular weight, and the type and frequency of chemical bonds in the compound.
Reference
Bond Est : 4.54E-009 atm-m3/mole (4.60E-004 Pa-m3/mole)
Group Est: Incomplete
SMILES : NC(CCC(C1)CC(CCC(N)C2)C2)C1
CHEM : Cyclohexanamine, 4,4'-methylenebis-
MOL FOR: C13 H26 N2
MOL WT : 210.37
--------------------------- HENRYWIN v3.20 Results --------------------------
Henry LC Temperature Variation:
Slope Source: General aliphatic slope analogy
HLC (atm-m3/mole) = exp(-4.1178 - (4500/T)) {T in deg K}
Temp (C) atm-m3/mole unitless Pa-m3/mole
-------- ----------- -------- ----------
0 1.14E-009 5.09E-008 0.000116
5 1.53E-009 6.72E-008 0.000155
10 2.04E-009 8.78E-008 0.000207
15 2.69E-009 1.14E-007 0.000272
20 3.51E-009 1.46E-007 0.000356
25 4.54E-009 1.86E-007 0.00046
30 5.82E-009 2.34E-007 0.00059
35 7.41E-009 2.93E-007 0.000751
40 9.35E-009 3.64E-007 0.000948
45 1.17E-008 4.49E-007 0.00119
50 1.46E-008 5.5E-007 0.00148
----------+---------------------------------------------+---------+----------
CLASS | BOND CONTRIBUTION DESCRIPTION | COMMENT | VALUE
----------+---------------------------------------------+---------+----------
HYDROGEN | 22 Hydrogen to Carbon (aliphatic) Bonds | | -2.6329
HYDROGEN | 4 Hydrogen to Nitrogen Bonds | | 5.1341
FRAGMENT | 14 C-C | | 1.6283
FRAGMENT | 2 C-N | | 2.6020
----------+---------------------------------------------+---------+----------
RESULT | BOND ESTIMATION METHOD for LWAPC VALUE | TOTAL | 6.731
----------+---------------------------------------------+---------+----------
HENRYs LAW CONSTANT at 25 deg C = 4.54E-009 atm-m3/mole
= 1.86E-007 unitless
= 4.60E-004 Pa-m3/mole
--------+-----------------------------------------------+------------+--------
| GROUP CONTRIBUTION DESCRIPTION | COMMENT | VALUE
--------+-----------------------------------------------+------------+--------
| 9 CH2 (C)(C) | | -1.35
| 2 CH (C)(C)(C) | | 0.48
| 2 NH2 (C) | | 8.30
| MISSING Value for: CH (C)(C)(N)
| MISSING Value for: CH (N)(C)(C)
--------+-----------------------------------------------+------------+--------
RESULT | GROUP ESTIMATION METHOD for LOG GAMMA VALUE | INCOMPLETE | 7.43
--------+-----------------------------------------------+------------+--------
Description of key information
From the water surface, the substance will not evaporate into the atmosphere.
Key value for chemical safety assessment
Additional information
The Henry's Law Constant for PACM (4,4'-methylenebis(cyclohexylamine)) was estimated by the bond estimation method of the HENRYWIN Program (v3.20) of EPI Suite v4.10 to be 4.6E-04 Pa m³/mol at 25 °C, which is equal to 4.54E-09 atm m³/mol. A value calculated by the ratio of vapour pressure to water solubility results in a supporting value (9.39E-04 Pa m³/mol at 20 °C) that is within a factor of two of the key value, a low level of variability for this parameter.
At environmental conditions (pH 5 to 9) the molecule is expected to be ionised, therefore a pH-corrected HLC was calculated according to the REACH Guidance document (2008). The resulting Henry's Law Constant was 3.65-08 Pa m³/mol at pH 7 (range pH 5 to 9: 3.65E-10 to 3.63E-06 Pa m³/mol; BASF, 2012).
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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