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EC number: 204-695-3 | CAS number: 124-30-1
- 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
- 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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Water solubility
Administrative data
Link to relevant study record(s)
Description of key information
Water solubility (CMC) based on the alkylamine hydrochloride with the highest resulting Kow-value as calculated from the ratios of n-octanol solubility (free amine) and water solubility (hydrochloride).
Key value for chemical safety assessment
- Water solubility:
- 38 mg/L
- at the temperature of:
- 20 °C
Additional information
Primary fatty amines in their free (non-protonated) form are very poorly soluble in water. Measurements must be performed at very high pH (pKa 10.6) and due to the very low concentrations experimental determination is often technically not possible. Therefore, values given in Table 1 below are calculated with the exception of C12-, C14- and C16-alylamines. Calculation for the remaining compounds was performed based on their C-Chain distribution according to the formula presented in the publication by Matuura et.al. [1]. As would be expected, a clear trend of decreasing water solubility with increasing chain length is obvious:
Table 1: water solubilities of the commercial substances derived from the water solubilities of the C-chain pure amines (unprotonated)
Substance Name |
solubility [mg/L] |
Dodecan-1-amine |
3.70 |
Tetradecan-1-amine |
0.213 |
Hexadecan-1-amine |
1.08 x 10-2 |
C12-18-(even numbered)-alkylamine |
4.63 x 10-3 |
C16-18-(even numbered, C18 unsaturated)-alkylamine |
7.89 x 10-4 |
C16-18-(even numbered)-alkylamine |
7.98 x 10-4 |
(Z)-Octadec-9-enylamine |
6.20 x 10-4 |
Octadecan-1-amine |
5.59 x 10-4 |
Because of their high pKa-values (10.6, i.e. strong bases), at environmentally relevant pH these compounds are fully protonated (99.98% at pH7), i.e. present as alkylammonium-ions. Thus, they are best represented by their corresponding hydrochlorides. Therefore, environmentally relevant is the water solubility of the hydrochloride of the respective alkylamine, which - due to the positive charge - is pronouncedly higher than that of the free amine.
While determining the water solubility of the alkylamine hydrochlorides, a further difficulty is their surface active property: single hydrated molecules are found up to their respective critical micelle concentration (CMC), only. At higher concentrations, molecules will be aggregating to from micells. Therefore, as a substitute of the water solubility, the CMC is used for surface active compounds. As will be obvious from the following data table, there is a clear decreasing trend for water solubility with increasing hydrocarbon chain legth, as would be expected:
Table 2: Water solubilities of the commercial substances derived from the water solubilities of the hydrochlorides of the C-chain pure amines (protonated form of amine)
Substance Name |
solubility [mg/L] |
Dodecan-1-amine |
3.5 x 103 |
Tetradecan-1-amine |
6.9 x 102 |
Hexadecan-1-amine |
6.3x 101 |
Octadecan-1-amine |
1.3 x 101 |
(Z)-Octadec-9-enylamine |
3.8 x 101 |
Conclusion and derivation of key values for risk assessment:
Due to their pKa-value of approximately 10.6, primary amines generally appear fully protonated under environmental conditions. Therefore, environmentally relevant is the water solubility of the respective hydrochloride.
To choose a relevant key value for risk assessment, the following table (Table 3) presents water solubilities (CMCs) of alkylamine hydrochlorides where experimentally determined, together with experimental values for octanol solubilities of their respective free amine, used to calculate partition coefficients n-octanol/water.
Table 3: Water solubilities (alkyl amine hydrochlorides) and n-octanol solublities (free amines) used to calculate Kow-values from the ratio of octanol solubility and water solubility:
Substance name |
Solubility in octanol (20°C) [g/L] |
Reference |
Solubility in water (25°C) (CMC) [g/L] |
Reference |
Kow |
log Kow |
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 |
In spite of the clear trend observed for water solubility across category members, water solubility for (Z)-octadec-9-enylamine is selected as key value for the whole category, on the following grounds:
As opposed to water solubility, a clear increasing trend of log Kow is obvious with increasing carbohydrate chain length. Because of the highest log Kow value (4.33) is resulting for(Z)-octadec-9-enylamine, this value is used as the worst-case key value for the whole category (see section partition coefficient). Thus, it is straight forward to use the corresponding value for water solubility as the category-wide key value for water solubility for PFAs.
key value water solubility: 38 mg/L ((Z)-Octadec-9-enylamine)
References:
[1]: N. Nishikido, Y. Moroi, R. Matuura, "The Micelle Formation of Mixtures of Polyoxyethylene Type Nonionic Surfactants in Aqueous Solutions", Bulletin of the Chemical Society of Japan, Vol. 48 (5), 1387-1390 (1975)
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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