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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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: 205-429-9 | CAS number: 140-73-8
- 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
Boiling point
Administrative data
Link to relevant study record(s)
- Endpoint:
- boiling point
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- November 11, 2016
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a (Q)SAR model, with limited documentation / justification, but validity of model and reliability of prediction considered adequate based on a generally acknowledged source
- Justification for type of information:
- Smile Notation: C1=CC=C(C=C1)C=CC=NCCCCCCN=CC=CC2=CC=CC=C2
MPBPWIN estimates the normal boiling point using an adaptation of the Stein and Brown (1994) method which is an extension and refinement of the Joback method (Joback, 1982; Reid et al, 1987).
The Stein and Brown method was derived from a training set of 4426 diverse organic compounds with following reported statistical accuracy (Stein and Brown, 1994):
Average absolute error = 15.5 deg Kelvin
Standard deviation = 24.6 deg Kelvin
Average error = 3.2%
It was then validated on a dataset of 6584 compounds collected from HODOC (1990) (compounds not used in the training set) with the following statistical accuracy (Stein and Brown, 1994):
Average absolute error = 20.4 deg Kelvin
Standard deviation = 38.1 deg Kelvin
Average error = 4.3%
The training and validation sets were not available. However, a test set of 5890 compounds with available normal boiling points was collected from the PHYSPROP Database that is included with the EPI Suite.
Accuracy of MPBPWIN:
n= 5890
r2= 0.935
std deviation = 22.0
avg abs error = 14.5 - Qualifier:
- according to guideline
- Guideline:
- other: REACH Guidance on QSARs R.6
- Type of method:
- other: prediction by EPI Suite
- Specific details on test material used for the study:
- Smile Notation: C1=CC=C(C=C1)C=CC=NCCCCCCN=CC=CC2=CC=CC=C2
- Boiling pt.:
- 450.63 °C
- Remarks on result:
- other: estimation by EPI Suite
- Conclusions:
- The estimated boiling point, calculated using EpiSuite (MPBPWIN program), is 450.63 °C.
- Executive summary:
Method
The boiling point was estimated using the MPBPWIN program of EpiSuite.
Conclusion
The estimated boiling point is 450.63 °C.
Reference
Description of key information
Estimated boiling point = 450.63 °C
Key value for chemical safety assessment
- Boiling point at 101 325 Pa:
- 450.63 °C
Additional information
The boiling point was estimated using the MPBPWIN program of EpiSuite.
The adequacy of the method of estimation has been reinforced by the comparison between the experimental melting point , whose value is 90.37 °C, and the estimated melting point , calculated by the EpiSuite program 4.1(MPBPWIN), with a value of 137.07 °C.
The two temperatures are comparable so it is supposed that the QSAR method used is adequate.
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.