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EC number: 271-663-3 | CAS number: 68603-55-4
- 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
Adsorption / desorption
Administrative data
Link to relevant study record(s)
- Endpoint:
- adsorption / desorption: screening
- Type of information:
- calculation (if not (Q)SAR)
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
- Justification for type of information:
- Log Koc of the test substance components were calculated using regression model equations for acid and base ionisable compounds. See below under 'methods' for applicability domain.
- Principles of method if other than guideline:
- The soil adsorption coefficient (Koc) values for the test substance components were estimated using the log Pow (Partition coefficient) correlation approach of the Log Koc regression models equations for acid and base ionisable compounds.
- Specific details on test material used for the study:
- Input data for the model: Representative SMILES of the individual constituents:
1) dodecylamine: CCCCCCCCCCCCN
2) hexyl dihydrogen phosphate: CCCCCCOP(=O)(O)O
3) dihexyl hydrogen phosphate: CCCCCCOP(=O)(O)OCCCCCC
4) 2-ethylhexyl hexyl phosphate: CCCCC(CC)COP(=O)(O)OCCCCCC
5) 2-ethylhexyl dihydrogen phosphate: CCCCC(CC)COP(=O)(O)O
6) bis(2-ethylhexyl) hydrogen phosphate: CCCCC(CC)COP(=O)(O)OCC(CC)CCCC
7) 2-ethylhexyl 8-methylnonyl phosphate: CCCCC(CC)COP(=O)(O)OCCCCCCCC(C)C
8) Phosphoric acid, isodecyl ester: CC(C)CCCCCCCOP(=O)(O)O - Key result
- Type:
- log Koc
- Value:
- ca. 3.38 dimensionless
- Remarks on result:
- other: Koc: 2398.83
- Remarks:
- pH 7
- Validity criteria fulfilled:
- not applicable
- Conclusions:
- Using the Log Koc regression models equations (acid and base ionisable compounds) based on partition coefficient value, the estimated Koc for the components of the test substance were determined to be 31890.26-33695.76 (log Koc 4.50-4.52 ) and 54.33-1166.97 L/kg (log Koc 1.74-3.06) for amine (cation) and phosphates (anion), respectively.
- Executive summary:
The soil adsorption coefficient (Koc) values for the components (amine and phosphates) of test substance, 'Amines, C12-14-alkyl, C6-10-alkyl phosphates', were determined using the well-known log Kow based log Koc regression model equations for acid and base ionisable compounds (Franco and Trapp, 2008). The log Koc was calculated from the equations using the log Kow values determined for the components (generated from EPISuite model with the help of SMILES), whereas a фn and фion values were taken from individual components dissociation graph predictions in Chemicalize web-based tool, using the SMILES. The estimated log Koc of the test substance was determined as weighted average of the log Koc of the individual constituent mol fractions and the value was determined to be 3.38. For phosphates, the range of Koc indicates low to moderate sorption to soil / sediment and moderate to slow migration potential to ground water. For amine, the range of Koc indicates strong sorption to soil / sediment and negligible migration to ground water (US EPA, 2012).
Reference
Results
Koc was calculated using range of regression equations, i.e., acid and base variety, ionisable coumpound specific.
Table 1: Koc based on regression models equations (acid and base Ionisable Compound)
Regression Models Used to Estimate Log Koc from Log Kow (Franco and Trapp 2008) |
|
Acid based equation |
Log Koc = Log [Ǿn*10^{0.54 log Pn + 1.11} +Ǿion*10^{0.11 log Pn + 1.54} |
Base based equation |
Log Koc = Log [Ǿn*10^{0.37 log Pn + 1.70} +Ǿion*10^{pKa^0.65*f^0.14} |
Table 2: Results
Constituent name |
SMILES |
Pka |
Log Kow |
Koc (Log Koc) |
||
pH 4 |
pH 7 |
pH 9 |
||||
dodecylamine |
CCCCCCCCCCCCN |
10.21 |
4.76 |
33695.76 (4.52) |
33677.28 (4.52) |
31890.66 (4.50) |
hexyl dihydrogen phosphate |
CCCCCCOP(=O)(O)O |
1.81-6.83 |
1.74 |
54.33 (1.74) |
88.55 (1.95) |
111.71 (2.05) |
dihexyl hydrogen phosphate |
CCCCCCOP(=O)(O)OCCCCCC |
1.94 |
4.25 |
122.96 (2.09) |
101.74 (2.00) |
101.74 (2.00) |
2-ethylhexyl hexyl phosphate |
CCCCC(CC)COP(=O)(O)OCCCCCC |
1.94 |
5.16 |
194.76 (2.29) |
128.12 (2.11) |
128.12 (2.11) |
2-ethylhexyl dihydrogen phosphate |
CCCCC(CC)COP(=O)(O)O |
1.83-6.86 |
2.65 |
70.11 (1.85) |
230.74 (2.36) |
345.55 (2.54) |
bis(2-ethylhexyl) hydrogen phosphate |
CCCCC(CC)COP(=O)(O)OCC(CC)CCCC |
1.94 |
6.07 |
369.98 (2.57) |
161.32 (2.21) |
161.32 (2.21) |
2-ethylhexyl 8-methylnonyl phosphate |
CCCCC(CC)COP(=O)(O)OCCCCCCCC(C)C |
1.94 |
7.05 |
915.39 (2.96) |
206.78 (2.31) |
206.78 (2.31) |
Phosphoric acid, isodecyl ester |
CC(C)CCCCCCCOP(=O)(O)O |
1.81-6.83 |
3.63 |
95.45 (1.98) |
735.26 (2.87) |
1166.97 (3.06) |
The calculated pKa of the different constituents of the test substance indicates that the phosphates will exist primarily as an anion, whereas the amines as cation in the environment (pH 4 to 9). The positively charged cations adsorb generally stronger to sediment and soils containing organic carbon and clay than their neutral counterparts, while anions are expected to adsorb to a lesser extent to soil, sediment.
Description of key information
Key value for chemical safety assessment
- Koc at 20 °C:
- 2 398.83
Additional information
The soil adsorption coefficient (Koc) values for the components (amine and phosphates) of test substance, 'Amines, C12-14-alkyl, C6-10-alkyl phosphates', were determined using the well-known log Kow based log Koc regression model equations for acid and base ionisable compounds (Franco and Trapp, 2008). The log Koc was calculated from the equations using the log Kow values determined for the components (generated from EPISuite model with the help of SMILES), whereas a фn and фion values were taken from individual components dissociation graph predictions in Chemicalize web-based tool, using the SMILES. The estimated log Koc of the test substance was determined as weighted average of the log Koc of theindividual constituent mol fractions and the value was determined to be 3.38. For phosphates, the range of Koc indicates low to moderate sorption to soil / sediment and moderate to slow migration potential to ground water. For amine, the range of Koc indicates strong sorption to soil / sediment and negligible migration to ground water (US EPA, 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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