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EC number: 700-839-9 | 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:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- August 2018
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with limited documentation / justification
- Justification for type of information:
- 1. SOFTWARE
EPI suite 4.1, US EPA. 2011: Estimation Programs Interface Suite™ for Microsoft® Windows, v 4.10. United States Environmental Protection Agency, Washington, DC, USA.
2. MODEL (incl. version number)
kowwin v1.68
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CC(O)C(=O)OC(C)C(=O)OC(CCCCCCCCCCC)CCCCCCCC
CCCCCCCCCCCCC(CCCCCCC)OC(=O)C(C)O
CCCCCCCCCCCCC(O)CCCCCCC
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
Software and Model described in "Guidance on information requirements and chemical safety assessment Chapter R.6: QSARs and grouping of chemicals, ECHA, 2008"
5. APPLICABILITY DOMAIN
Software and Model described in "Guidance on information requirements and chemical safety assessment Chapter R.6: QSARs and grouping of chemicals, ECHA, 2008"
6. ADEQUACY OF THE RESULT
Water solubility values are derived for the three components of this multi-constituent substance.
The results indicate a range of possible water solubility for the substance. - Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- The water solubility of the three components of Salacos 13 are calculated using the well established software epiweb 4.1
- GLP compliance:
- no
- Type of method:
- other: calculation
- Specific details on test material used for the study:
- theoretical calculation, only molecular formula/SMILES-codes of constituents used:
Component 1: 2-Octyldodecan-1-ol, CCCCCCCCCCCCC(O)CCCCCCC
Component 2: 2-Octyldodecyl 2-hydroxypropanoate, CCCCCCCCCCCCC(CCCCCCC)OC(=O)C(C)O
Component 3: 2-Octyldodecyl 2-[(2-hydroxypropanoyl)oxy]propanoate, CC(O)C(=O)OC(C)C(=O)OC(CCCCCCCCCCC)CCCCCCCC - Key result
- Water solubility:
- ca. 0.002 mg/L
- Conc. based on:
- other: constitunt CCCCCCCCCCCCC(O)CCCCCCC
- Temp.:
- 25 °C
- pH:
- 7
- Key result
- Water solubility:
- ca. 0.001 mg/L
- Conc. based on:
- other: constituent O=C(OC(CCCCCCCCCCCC)CCCCCCC)C(C)O
- Temp.:
- 25 °C
- pH:
- 7
- Key result
- Water solubility:
- ca. 0 mg/L
- Conc. based on:
- other: constituent CC(OC(=O)C(C)O)C(=O)OC(CCCCCCC)CCCCCCCCCCCC
- Temp.:
- 25 °C
- pH:
- 7
- Details on results:
- The used calculation does not regard effects of acidic or basic media, therefore assumption for pH is made to be pH = 7.
- Conclusions:
- The calculation of the water solubility of the three components of Salacos 13 using Epiweb 4.1
gave following results:
Component 1: 2-Octyldodecan-1-ol, Water Solubility at 25 deg C (mg/L): 0.001745
Component 2: 2-Octyldodecyl 2-hydroxypropanoate, Water Solubility at 25 deg C (mg/L): 0.0007025
Component 3: 2-Octyldodecyl 2-[(2-hydroxypropanoyl)oxy]propanoate, Water Solubility at 25 deg C (mg/L): 0.0002722 - Endpoint:
- water solubility
- Type of information:
- experimental study
- Adequacy of study:
- weight of evidence
- Study period:
- 28. July - 13. October 2017
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- study well documented, meets generally accepted scientific principles, acceptable for assessment
- Reason / purpose for cross-reference:
- reference to other study
- Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- Analytical determination of test substance in aqueous medium for ecotoxicological testing is reported.
Determination was performed by DOC-Measurement. - GLP compliance:
- yes (incl. QA statement)
- Remarks:
- with respect to performed OECD Guideline on ecotoxicology
- Type of method:
- other:
- Specific details on test material used for the study:
- SOURCE OF TEST MATERIAL
- Source and lot/batch No.of test material:
6-3-A
- Expiration date of the lot/batch:
03. March 2019
- Purity test date:
not stated
RADIOLABELLING INFORMATION (if applicable)
not applicable
STABILITY AND STORAGE CONDITIONS OF TEST MATERIAL
- Storage condition of test material:
room temperature
- Stability under test conditions: assumed stable
- Solubility and stability of the test substance in the solvent/vehicle:
Water accommodated fraction used
- Reactivity of the test substance with the solvent/vehicle of the cell culture medium:
not applicable - Key result
- Water solubility:
- <= 1.7 mg/L
- Conc. based on:
- test mat. (dissolved fraction)
- Loading of aqueous phase:
- 10 000 mg/L
- Incubation duration:
- 48 h
- Temp.:
- 20 °C
- pH:
- >= 7.6 - <= 7.9
- Details on results:
- Because only in the highest concentrated treatment test item was detected whilst no immobility
was observed, the determination of the results was based on the mean of the
measured DOC concentrations in the treatment 10 g/L and the carbon content of the test
item of 74.48 %.
The geometric mean of measured concentration was 1.7 mg/L - Conclusions:
- During performance of Ecotoxicological testing, the concentration of test item in aqueous media was determined.
A loading rate of 10000 mg/L yielded a test item concentration of 1.7 mg/L
Referenceopen allclose all
Output of WSKOW for the components of Salacos 13
Component 1: 2-Octyldodecan-1-ol |
Water Sol: 0.001745 mg/L
SMILES : CCCCCCCC(O)CCCCCCCCCCCC CHEM : MOL FOR: C20 H42 O1 MOL WT : 298.56 ---------------------------------- WSKOW v1.42 Results ------------------------ Log Kow (estimated) : 8.63 Log Kow (experimental): not available from database Log Kow used by Water solubility estimates: 8.63
Equation Used to Make Water Sol estimate: Log S (mol/L) = 0.796 - 0.854 log Kow - 0.00728 MW + Correction (used when Melting Point NOT available)
Correction(s): Value -------------------- ----- Alcohol, aliphatic 0.510
Log Water Solubility (in moles/L) : -8.233 Water Solubility at 25 deg C (mg/L): 0.001745 |
Component 2: 2-Octyldodecyl 2-hydroxypropanoate |
Water Sol: 0.0007025 mg/L
SMILES : O=C(OC(CCCCCCCCCCCC)CCCCCCC)C(C)O CHEM : MOL FOR: C23 H46 O3 MOL WT : 370.62 ---------------------------------- WSKOW v1.42 Results ------------------------ Log Kow (estimated) : 8.58 Log Kow (experimental): not available from database Log Kow used by Water solubility estimates: 8.58
Equation Used to Make Water Sol estimate: Log S (mol/L) = 0.796 - 0.854 log Kow - 0.00728 MW + Correction (used when Melting Point NOT available)
Correction(s): Value -------------------- ----- Alcohol, aliphatic 0.510
Log Water Solubility (in moles/L) : -8.722 Water Solubility at 25 deg C (mg/L): 0.0007025 |
Component 3: 2-Octyldodecyl 2-[(2-hydroxypropanoyl)oxy]propanoate |
Water Sol: 0.0002722 mg/L
SMILES : CC(OC(=O)C(C)O)C(=O)OC(CCCCCCC)CCCCCCCCCCCC CHEM : MOL FOR: C26 H50 O5 MOL WT : 442.69 ---------------------------------- WSKOW v1.42 Results ------------------------ Log Kow (estimated) : 8.54 Log Kow (experimental): not available from database Log Kow used by Water solubility estimates: 8.54
Equation Used to Make Water Sol estimate: Log S (mol/L) = 0.796 - 0.854 log Kow - 0.00728 MW + Correction (used when Melting Point NOT available)
Correction(s): Value -------------------- ----- Alcohol, aliphatic 0.510
Log Water Solubility (in moles/L) : -9.211 Water Solubility at 25 deg C (mg/L): 0.0002722 |
Description of key information
Calculation of water solubility of the three components of Salacos 13 resulted in a range of water solubility of 0.001745 - 0.0002722 mg/L. In the course of performance of an acute toxicity against aquatic invertebrate assay (OECD 202), the concentration of Test substance was determined by DOC measurement. A Loading rate of 10000 mg/L yielded a concentration
of 1.7 mg/L in the used aqueous medium (based on DOC and C-content of the substance). However, analytical verification of the test substance being dissolved is not available.
The test item Salacos 13 is a reaction mass of 2-Octyldodecan-1-ol (15 %), 2-Octyldodecyl 2-hydroxypropanoate (75 %) and 2-Octyldodecyl 2-[(2-hydroxypropanoyl)oxy]propanoate (10 %). The sponsor ordered the analytical determination of water solubility of the test item. As pre-test 1 g/L test item was stirred for one week at slow speed to avoid formation of micro-droplets at the phase boundary.
After one week the water phase was sampled using a stopcock at the lower end of the bottle, and measurement was performedusing a carbon analyser. The measured value was 0.087 mg/L dissolved organic carbon, compared to 0.083 mg/L dissolved organic carbon in a blank sample treated identically.
Other pre-tests in the test facility with 100 mg/L test item dissolved in acetonitrile/tetrahydrofuran showed, thatthe test item is not detectable with HPLC/UV oreven with state-of-the-art LC/MS/MS systems (Waters Xevo TQ-S). Therefore the analytical determinations in aqueous media (with expected water solubility < 0.1 mg/L) is not feasible, even if enrichment methods with enrichment factors > 1000 were taken into consideration.
For chemical safety assessment, a threshold value of 0.1 mg/L at 25 °C should be used.
Key value for chemical safety assessment
- Water solubility:
- 0.1 mg/L
- at the temperature of:
- 25 °C
Additional information
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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