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EC number: 952-252-4 | CAS number: -
- 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
Water solubility
Administrative data
Link to relevant study record(s)
- Endpoint:
- water solubility
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- January 2021
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 105 (Water Solubility)
- Version / remarks:
- 1995
- Deviations:
- yes
- Remarks:
- For the analysis of C16H33NH2 at the sampling time #4 & #5, the recovery rate of the quality controls was lower the acceptability range of 80-20% (i.e. 64 and 68%). This deviation was not considered to have affected the outcome of the study.
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- column elution method
- Water solubility:
- < 0.248 mg/L
- Conc. based on:
- act. ingr.
- Loading of aqueous phase:
- 496 mg/L
- Incubation duration:
- ca. 113 h
- Temp.:
- 20 °C
- pH:
- 4
- Remarks on result:
- not determinable
- Remarks:
- Both primary amines were not detected in samples after around 113h of test item exposition to ultra-pure water.
- Key result
- Water solubility:
- < 0.031 mg/L
- Conc. based on:
- act. ingr.
- Loading of aqueous phase:
- 496 mg/L
- Incubation duration:
- ca. 113 h
- Temp.:
- 20 °C
- pH:
- 4
- Remarks on result:
- not determinable
- Remarks:
- Both primary amines were not detected in samples after around 113h of test item exposition to ultra-pure water.
- Details on results:
- Test item concentrations determined in all samples are presented as follows and attached in background document :
- Table 1 Test item determinations: C16H33NH2, flow rate 25 mL/h
- Table 2 Test item determinations: C16H33NH2, flow rate 12.5 mL/h
- Table 3 Test item determinations: C18H37NH2, flow rate 25 mL/h
- Table 4 Test item determinations: C18H37NH2, flow rate 12.5 mL/h - Conclusions:
- The water solubility of the test item at 20°C was determined as follows:
- C16H33NH2 < LD (i.e. 0.031 mg/L)
- C18H37NH2 < LD (i.e. 0.248 mg/L) - Executive summary:
The water solubility of Amines, C16-18 (even numbered)-alkyl , salts with phosphoric acid, mono- and di-C16-18 (even numbered) alkyl esters was determined according to the OECD 105 guideline (column method) and GLP.
Due to the complexity of the test item composition (multi-constituant with presence of saturated and unsaturated primary amines as well as alcohols, mono and di ester phosphoric distribution), the sponsor requested the analysis to be performed on the primary amines C16H33NH2 and C18H37NH2.
As recommended in the test guideline, two runs were performed, the second one at half the flow rate of the first.
Both primary amines were not detected in samples throughout the whole test period, the water solubility of the test item is thus determined as follows:
- primary amine C16:0 : C16H33NH2 < LD (i.e. 0.031 mg/L)
- primary amine C18:0 : C18H37NH2 < LD (i.e. 0.248 mg/L)
Reference
Description of key information
The water solubility of the test item was determined according to the OECD 105 guideline and GLP. Primary amines were not detected < LD mg/L therefore this result on the whole salt is in coherence with the calculated result obtained on alkylamines C16-C18 alone (calculated value of 7.89 x 10-4 mg/L). In a worst-case approach, the solubility of the Alkyl phosphate and stearyl amine salt (EC = 952-252-4) was considered as driven by the properties of the alkylammonium part.
Key value for chemical safety assessment
- Water solubility:
- 0.03 mg/L
- at the temperature of:
- 20 °C
Additional information
Alkyl phosphate and stearyl amine salts (EC = 952-252-4) is a multi-constituent manufactured as a solid block. The registered substance is mainly composed by primary alkylamines (CAS 90640-32-7, UVCB), Monoalkyl dihydrogenophosphate and Dialkyl hydrogenophosphate salts (CAS 39471-52-8, Multi-Constituant). This different chemical structures are constituted by saturated and variable chain lenght with C16 and C18.
N-hydrogenated tallow alkyl amine (CAS 90640-32-7) among which C16 and C18 n-alkylamines are one of the major constituents. 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.
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 micelles. 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 :
Regarding the other main constituents, the Phosphoric acid, octadecyl ester (CAS 39471-52-8), has a water solubility less than < 0.162 mg/L at 20°C according an TG OECD 105. To assess the solubility of Alkyl phosphate and stearyl amine salts (EC = 952-252-4) it is of importance to consider the most conservative reliable values found for each endpoint. The water solubility of the registered test item (EC = 952-252-4) was determined according to the OECD 105 guideline (column method) and GLP. Due to the complexity of the test item composition (multi-constituent), the analytical measurements were performed on the primary amines C16 and C18. Both primary amines were not detected in samples throughout the whole test period, the water solubility of the test item is thus determined as follows:
primary amine C16:0 : C16H33NH2 < LD (i.e. 0.031 mg/L)
primary amine C18:0 : C18H37NH2 < LD (i.e. 0.248 mg/L)
Therefore the key value for the Chemical Safety Assessment is a solubility < 0.031 mg/L at 20°C.
This solubility obtained on the test performed on the whole salt is in coherence with the result obtained on Amines, C16-18-alkyl calculated alone (calculated solubility of 7.89 x 10-4 mg/L). In a worst case approach, the environmental fate (e-fate) and ecotoxicity of the Alkyl phosphate and stearyl amine salts (EC = 952-252-4) was considered as driven by the properties of the alkylammonium part.
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