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EC number: 701-068-0 | CAS number: 2156592-58-2
- 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
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Partition coefficient
Administrative data
Link to relevant study record(s)
Description of key information
Weight of evidence is based on various studies performed according to relevant guidelines: due to the substance properties (strong bases, fully ionized at environmental pH; surface active compounds), according to EU method A.9, Pow was determined as the ratio of solubility in n-octanol (free amine) and water (hydrochloride of n-alkylamine). The highest resulting value from a homologous series of n-alkylamines is used for the category (worst case).
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 4.33
- at the temperature of:
- 25 °C
Additional information
Sorption characteristics and the potential to form aggregates (surface active compounds) prevent a reliable measurement of the partition coefficient for primary fatty amines (PFA). PFA are difficult substances with regard to the determination of the partitioning coefficient n-octanol water (Pow): the compounds are strong bases (pKa 10.6), such that at neutral pH (pH 7) these compounds are ionised (primary ammonium ion) by 99.98%. The resulting primary ammonium derivative is surface active.
According to EU method A.9 (Partition Coefficient), neither of the
two alternative methods outlined do fully apply:
The shake-flask method is not applicable to surface active materials: In
conclusion, it could only be applied to a highly alkaline solution (pH
13 or higher), where less than 1% is present as primary ammonium ion and
surface activity is thus minimal.
The HPLC method is neither applicable to surface active materials nor to
strong bases. While ionisable compounds may be tested in buffered
solutions, column properties do not allow for pH-values above 8, such
that only the primary ammonium derivative can be tested, which is
surface active.
According to EU method A.9, for such compounds Pow should be calculated from the solubilities in water and n-octanol. The present WOE approach follows this recommendation:
The relevant water solubility is the one of the alkyl ammonium derivative, i.e. the hydrochloride of the respective n-alkylamine.
Given the equilibrium in water between the alkyl ammonium ion and the free amine, relevant for octanol solubility is the one determined from the free amine (uncharged).
To choose a relevant worst-case key value for risk assessment, the following table presents available experimentally determined water solubilities (CMCs) of alkylamine hydrochlorides, together with experimental values for octanol solubilities of their respective free amine. Resulting calculated partition coefficients n-octanol/water are given in the table:
Table 1: Resulting partition coefficient n-octanol water (Pow) calculated from water solubilities (alkyl amine hydrochlorides) and n-octanol solublities (free amines):
Substance name |
Solubility in octanol (20°C) [g/L] |
Reference |
Solubility in water (25°C) (CMC) [g/L] |
Reference |
Pow |
log Pow |
Dodecylamine |
539 |
Clariant, 2009j |
3.5 |
Clariant, 2008e |
154.00 |
2.19 |
Tetradecylamine |
310 |
Clariant, 2009k |
0.69 |
Clariant, 2009r |
449.28 |
2.65 |
Hexadecylamine |
148 |
Clariant, 2009i |
0.063 |
Clariant, 2010v |
2349.21 |
3.37 |
Octadecylamine |
126 |
Clariant, 2009g |
0.013 |
Clariant, 2010w |
9692.31 |
3.99 |
(Z)-Octadec-9-enylamine |
813 |
Clariant, 2009h |
0.038 |
Clariant, 2009q |
21394.74 |
4.33 |
As could be expected, a clear increasing trend for Pow becomes obvious with increasing carbohydrate chain length.
The highest log Pow value (4.33) is resulting for(Z)-Octadec-9-enylamine, and this value is used as the worst-case key value for the whole category:
key value log Pow: 4.33 ((Z)-Octadec-9-enylamine)
References:
Clariant (2008e): Dodecylamine Hydrochloride, Solubility in water, Critical micelle concentration, Report No.: 08-36296.1
Clariant (2009g): Octadecylamine, Solubility in n-Octanol, Report No.: 09-59852
Clariant (2009h): Oleylamine, Solubility in n-Octanol, Report No.: 09-59853
Clariant (2009i): Hexadecylamine, Solubility in n-Octanol, Report No.: 09-59854
Clariant (2009j): Dodecylamine, Solubility in n-Octanol, Report No.: 09-59855
Clariant (2009k): Tetradecylamine, Solubility in n-Octanol, Report No.: 09-59856
Clariant (2009q): Oleylamine Hydrochloride, Solubility in water, Critical micelle concentration, Report No.: 09-67123
Clariant (2009r): Tetradecylamine Hydrochloride, Solubility in water, Critical micelle concentration, Report No.: 09-63643-1
Clariant (2010v): Hexadecylamine hydrochloride, Solubility in water, Critical micelle concentration, Report No.: 09-67119
Clariant (2010w): Octadecylamine hydrochloride, Solubility in water, Critical micelle concentration, Report No.: 09-67120-1
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