Registration Dossier
Registration Dossier
Data platform availability banner - registered substances factsheets
Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.
The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.
Diss Factsheets
Use of this information is subject to copyright laws and may require the permission of the owner of the information, as described in the ECHA Legal Notice.
EC number: 203-883-2 | CAS number: 111-57-9
- 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
Flash point
Administrative data
Link to relevant study record(s)
- Endpoint:
- flash point, other
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- 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 adequate and reliable documentation / justification
- Justification for type of information:
- 1. SOFTWARE
ChemSpider ID: 486090; 100218; 8559; 8551; 4509; 25958; 4510226; 3015157; 2289737 (accessed Oct 25, 2012)
2. MODEL (incl. version number)
ACD Labs Phys-chem module
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See 'Any other information including tables' in the results section.
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
The model generally accepted for use in the REACH context.
5. APPLICABILITY DOMAIN
The applicability of the model for the constituents evaluated was verified.
6. ADEQUACY OF THE RESULT
The results are adequate for use in the context of the REACH registration. - Principles of method if other than guideline:
- Initially, using SMILES as the input parameter in the ChemSpider database, the values of the flash point was predicted for the individual components using ACD/Labs phys-chem module. Finally, the overall flash point value was calculated on a weighted-average basis using the mole fractions of the individual components.
- Type of method:
- other: Predicted using ACD/Labs physchem module-ChemSpider
- Key result
- Flash point:
- 238.07 °C
- Remarks on result:
- other: Weighted avergae flash point value predicted using ACD/Labs phys-chem module in ChemSpider
- Conclusions:
- The weighted average estimated flash point of C16-18 MEA was determined to be 238.07 °C.
- Executive summary:
The flash point of amides,C16-18 (even numbered), N(hydroxyethyl) was predicted using ACD/Labs phys-chem module in ChemSpider.
Initially, using SMILES as the input parameter in the ChemSpider database, the values of the flash point was predicted for the individual components. Finally, the overall surface tension value was calculated on a weighted-average basis using the mole fractions of the individual components.
The weighted average estimated flash point of the test substance was determined to be 238.07 °C.
Reference
CALCULATION DETAILS:
chain | Mass fraction (mi) | Molecular weight (Mi, g/mol) | mi/Mi | Mole fraction Xi = (mi/Mi)/Σ(mi/Mi) | Estimated flash point (°C) (Estimated from ChemSpider) | Flash point of mole fraction (Flash point x Xi); (°C) |
C8 | 0.01 | 187.28 | 5.34E-05 | 1.65E-02 | 171.12 |
2.83 |
C10 | 0.01 | 215.34 | 4.64E-05 | 1.44E-02 | 186.58 | 2.68 |
C12 | 0.01 | 243.39 | 4.11E-05 | 1.27E-02 | 202.21 | 2.57 |
C14 | 0.06 | 271.45 | 2.21E-04 | 6.84E-02 | 217.69 | 14.88 |
C16 | 0.35 | 299.5 | 1.17E-03 | 3.61E-01 | 232.89 | 84.16 |
C18 | 0.52 | 327.56 | 1.59E-03 | 4.91E-01 | 247.74 | 121.62 |
C18' | 0.02 | 325.54 | 6.14E-05 | 1.90E-02 | 253.98 | 4.83 |
C20 | 0.01 | 355.61 | 2.81E-05 | 8.70E-03 | 262.24 | 2.28 |
C22 | 0.01 | 383.66 | 2.61E-05 | 8.06E-03 | 276.38 | 2.23 |
Σ 1 | Σ 0.003233687 | Σ1.00 | Σ 238.07 | |||
RESULT DETAILS:
1. C8: N-(2-hydroxyethyl) octanamide
SMILES : O=C(NCCO)CCCCCCC
MOL FOR: C10 H21 N1 O2
MOL WT : 187.28
Flash point: 171.118 °C
2. C10: N-(2-hydroxyethyl) decanamide
SMILES : O=C(NCCO)CCCCCCCCC
MOL FOR: C12 H25 N1 O2
MOL WT : 215.34
Flash point: 186.581 °C
3. C12: N-(2-hydroxyethyl) dodecanamide
SMILES : O=C(NCCO)CCCCCCCCCCC
MOL FOR: C14 H29 N1 O2
MOL WT : 243.39
Flash point: 202.206 °C
4. C14: N-(2-hydroxyethyl) tetradecanamide
SMILES : O=C(NCCO)CCCCCCCCCCCCC
MOL FOR: C16 H33 N1 O2
MOL WT : 271.45
Flash point: 217.687 °C
5. C16: N-(2-hydroxyethyl) hexadecanamide
SMILES : O=C(NCCO)CCCCCCCCCCCCCCC
MOL FOR: C18 H37 N1 O2
MOL WT : 299.50
Flash point: 232.886 °C
6. C18: N-(2-hydroxyethyl) octadecanamide
SMILES : O=C(NCCO)CCCCCCCCCCCCCCCCC
MOL FOR: C20 H41 N1 O2
MOL WT : 327.56
Flash point: 247.744 °C
7. C18’: N-(2-hydroxyethyl) 9-octadecenamide
SMILES : O=C(NCCO)CCCCCCCC=CCCCCCCCC
MOL FOR: C20 H39 N1 O2
MOL WT : 325.54
Flash point: 253.984 °C
8. C20: N-(2-hydroxyethyl) eicosanamide
SMILES : O=C(NCCO)CCCCCCCCCCCCCCCCCCC
MOL FOR: C22 H45 N1 O2
MOL WT : 355.61
Flash point: 262.242 °C
9. C22: N-(2-hydroxyethyl) docosanamide
SMILES : O=C(NCCO)CCCCCCCCCCCCCCCCCCCCC
MOL FOR: C24 H49 N1 O2
MOL WT : 383.66
Flash point: 276.376 °C
Description of key information
The flash point was estimated using the ACD/Labs phys-chem module of ChemSpider.
Key value for chemical safety assessment
- Flash point at 101 325 Pa:
- 238 °C
Additional information
The flash point was estimated using the ACD/Labs phys-chem module of ChemSpider.
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.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.