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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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: 270-418-8 | CAS number: 68439-75-8 This substance is identified by SDA Substance Name: C12-C18 dialkyl methyl amine and SDA Reporting Number: 16-043-00.
- 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
Vapour pressure
Administrative data
Link to relevant study record(s)
- Endpoint:
- vapour pressure
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- 2022
- 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
EPI Suite v4.11
2. MODEL (incl. version number)
Model name: MPBPVPWIN
Model version: Version 1.43
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
Only constituents that are present at ≥2% w/w were considered in the fragment-based calculations.
N-dodecyl-N-methyldodecan-1-amine
Smiles: CN(CCCCCCCCCCCC)CCCCCCCCCCCC
N-dodecyl-N-methyltetradecan-1-amine
Smiles: CN(CCCCCCCCCCCC)CCCCCCCCCCCCCC
N-tetradecyl-N-methyltetradecan-1-amine
Smiles: CN(CCCCCCCCCCCCCC)CCCCCCCCCCCCCC
N-dodecyl-N-methyloctadecan-1-amine
Smiles: CN(CCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC
N-decyl-N-methyldodecan-1-amine
Smiles: CN(CCCCCCCCCC)CCCCCCCCCCCC
N-methyl-N-octyldodecan-1-amine
Smiles: CCCCCCCCN(C)CCCCCCCCCCCC
N-hexadecyl-N-methylhexadecan-1-amine
Smiles: CCCCCCCCCCCCCCCCN(C)CCCCCCCCCCCCCCCC
Before calculations, weight percentages of constituents are converted to molar percentages using their respective molecular weight (MW).
IUPAC name CAS no. Smiles MW %w/w mole %
N-dodecyl-N-methyldodecan-1-amine 2915-90-4 CCCCCCCCCCCCN(C)CCCCCCCCCCCC 367.7 28.3% 29.4%
N-dodecyl-N-methyltetradecan-1-amine 102091-42-9 CCCCCCCCCCCCN(C)CCCCCCCCCCCCCC 395.7 19.5% 18.8%
N-tetradecyl-N-methyltetradecan-1-amine - CCCCCCCCCCCCCCN(C)CCCCCCCCCCCCCC 423.8 13.5% 12.2%
N-dodecyl-N-methyloctadecan-1-amine 135025-63-7 CCCCCCCCCCCCN(C)CCCCCCCCCCCCCCCCCC 451.9 10.4% 8.8%
N-decyl-N-methyldodecan-1-amine 102091-41-8 CCCCCCCCCCN(C)CCCCCCCCCCCC 339.6 10.2% 11.5%
N-methyl-N-octyldodecan-1-amine 183585-26-4 CCCCCCCCN(C)CCCCCCCCCCCC 311.5 7.9% 9.7%
N-hexadecyl-N-methylhexadecan-1-amine 16724-61-1 CCCCCCCCCCCCCCCCN(C)CCCCCCCCCCCCCCCC 479.9 3.6% 2.9%
93.4% 93.3%
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint: vapour pressure at 25 °C
- Unambiguous algorithm: see the method description attached
- Defined domain of applicability: see the method description attached
- Appropriate measures of goodness-of-fit and robustness and predictivity: see the method description attached
- Mechanistic interpretation: see the method description attached
The complete test sets of experimental data for vapor pressure can be downloaded via the Internet at: http://esc.syrres.com/interkow/EpiSuiteData.htm
5. APPLICABILITY DOMAIN
- Model domain: currently there is no universally accepted definition of model domain, all fragments considered fall within the Molecular Weight range of the training set compounds. In general, the intended application domain for all models embedded in EPISuite is organic chemicals.
Training Set Molecular Weights:
Minimum MW: 16.04
Maximum MW: 943.17
Average MW: 194.22
- Mechanistic domain:
This program (MPBPWIN) estimates the boiling point (at 760 mm Hg), melting point and vapour pressure of organic compounds. MPBPWIN requires only a chemical structure to make these predictions. MPBPWIN estimates vapor pressure (VP) by three separate methods:
(1) the Antoine method,
(2) the modified Grain method, and
(3) the Mackay method.
All three use the normal boiling point to estimate VP. Unless the user enters a boiling point on the data entry screen, MPBPWIN uses the estimated boiling point from the adapted Stein and Brown method (For more information see: Stein, S.E. and Brown, R.L. 1994. Estimation of normal boiling points from group contributions. J. Chem. Inf. Comput. Sci. 34: 581-7). MPBPWIN reports the VP estimate from all three methods. It then reports a "suggested" VP. For liquids and gases, the suggested VP is the average of the Antoine and the modified Grain estimates. The Mackay method is not used in the suggested VP because its application is currently limited to its derivation classes.
- Similarity with analogues in the training set:
Unknown
- Other considerations (as appropriate):
-
6. ADEQUACY OF THE RESULT
The calculated average value calculated from the main fragments of the substance is adequate as all fragments fall within the applicability domain of the model. - Guideline:
- other: REACH Guidance on QSARs R.6
- Principles of method if other than guideline:
- see attached documentation
- Type of method:
- other: QSAR
- Key result
- Temp.:
- 25 °C
- Vapour pressure:
- ca. 0 Pa
- Executive summary:
No actual data are available for characterizing the vapour pressure of Amines, di-C12-18-alkylmethyl. Modelled data are therefore considered to assess this parameter. The result obtained indicates that Amines, di-C12-18-alkylmethyl has an estimated vapour pressure of 0.000408 Pa calculated from its major constituents.
Reference
Description of key information
No actual data are available for characterizing the vapour pressure of Amines, di-C12-18-alkylmethyl. Modelled data are therefore considered to assess this parameter. The result obtained indicates that Amines, di-C12-18-alkylmethyl has an estimated vapour pressure of 0.000408 Pa calculated from its major constituents.
Key value for chemical safety assessment
- Vapour pressure:
- 0 Pa
- 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.
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.