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EC number: 239-510-5 | CAS number: 15484-80-7
- 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
- Endpoint:
- flash point of flammable liquids
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- 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
ACD/Percepta
2. MODEL (incl. version number)
ACD/Labs Release 2020.2.0
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CC(C)(C)c1ccc(cc1)C(=O)OC=C
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
Calculating Flash Point
The flash point of a substance is commonly defined as the minimum temperature at which it emits sufficient vapor to form an ignitable mixture. An "ignitable mixture" is in turn defined as a fuel-air mixture within the explosive range (i.e., with a gaseous fuel concentration in air between the lower and upper flammability limits of the fuel) that is capable of propagating flame away from a source of ignition.
Although flash points are normally associated with flammable or combustible liquids, they are also useful for characterizing solids that sublime, as they indicate the relative ease with which substances can be ignited at a given temperature. Typical measured values range from –36°F (–38°C) for acetaldehyde to 450°F (232°C) for diisooctyl phthalate. Note that these are closed-cup flashed points that are measured by ACD/Boiling Point.
The general principle of boiling point and flash point calculation is as follows:
Structure input.
Program finds all compounds which are maximally similar to this structure in an internal database with compounds having experimental boiling point (BP) and flash point (FP) values.
Program builds single and multiple regression equations FP vs BP, BP2, √BP, and MV (Molar Volume).
Program calculates boiling point for drawn structure.
Program calculates flash point for drawn compound using regression equation obtained in point 3.
Note: The program has few different levels of similarity determination. If there are not enough similar compounds for a drawn structure, then we use a pre-obtained equation:
FP(F) = 1.0886·BP(K) – 348.3436
References
Warren J. Lyman, William F. Reehl, David H. Rosenblatt. Handbook of Chemical Property Estimation Methods.
Comparing Experimental and Calculated BP Values
The following is a comparison of three different approaches to the prediction of the boiling point: the ACD/Boiling Point algorithm, Joback's approach, and the Egolf et al. method.
The comparison was made using the paper of Egolf et al. J Chem Inf Comput Sci. 1994, 34, 947–956 [1] and the ACD/Boiling Point program. In this paper, 298 chemical compounds are given for which the boiling point was predicted using two different methods: the commonly used Joback approach; and the method proposed by Egolf et al.:
PPj = b0 + ΣibiXij
where Xij are different physico-chemical descriptors, b0 and bi – regression coefficients.
All of these compounds had boiling points predicted by the ACD/Boiling Point algorithm and a comparison of results obtained by a different method with experimental values was made.
The correlation of experimental vs. predicted values by all three methods was made according to the equation:
BPexp = b·BPexp + a
Data source
Reference
- Title:
- ACD/Labs Release 2020.2.0
- Year:
- 2 021
- Bibliographic source:
- ACD/Percepta Boiling Point/Vapor Pressure Module Report
Materials and methods
Test guideline
- Guideline:
- other: REACH Guidance on QSARs R.6
Test material
- Reference substance name:
- Vinyl 4-(1,1-dimethylethyl)benzoate
- EC Number:
- 239-510-5
- EC Name:
- Vinyl 4-(1,1-dimethylethyl)benzoate
- Cas Number:
- 15484-80-7
- Molecular formula:
- C13H16O2
- IUPAC Name:
- ethenyl 4-tert-butylbenzoate
- Test material form:
- liquid
- Details on test material:
- - Name: SAT 200028
- Batch No.: 19K2505
- Physical State: liquid
- Purity: 99.0%
- Expiry Date: 30 June 2021
- Storage Conditions: at room temperature, protected from light
- Safety Precautions: The routine hygienic procedures were sufficient to assure
personnel health and safety.
Constituent 1
- Specific details on test material used for the study:
- CC(C)(C)c1ccc(cc1)C(=O)OC=C
Results and discussion
Flash point
- Key result
- Flash point:
- 114.24 °C
- Atm. press.:
- 760 mm Hg
- Remarks on result:
- other:
- Remarks:
- QSAR predicted value
Applicant's summary and conclusion
- Interpretation of results:
- GHS criteria not met
- Conclusions:
- ACD/Percepta predicted that the test item has flash point of 114.24°C.
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.