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EC number: 204-327-1 | CAS number: 119-47-1
- 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:
- weight of evidence
- Study period:
- 2014
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
- Justification for type of information:
- QSAR prediction
- Guideline:
- other: REACH guidance on QSARs R.6, May 2008
- Principles of method if other than guideline:
- The Estimation Program Interface (EPI) Suite v4.11 includes the model MPBPWIN for estimating the vapour pressure of organic compounds. The Estimation Programs Interface was developed by the US Environmental Agency's Office of Pollution Prevention and Toxics and Syracuse Research Corporation (SRC). © 2000 - 2012 U.S. Environmental Protection Agency for EPI SuiteTM. Published online in November 2012.
- GLP compliance:
- no
- Type of method:
- other: QSAR
- Temp.:
- 25 °C
- Vapour pressure:
- 0 Pa
- Remarks on result:
- other: modified Grain method
- Conclusions:
- The QSAR determination of the vapour pressure of 6,6'-di-tert-butyl-2,2'-methylenedi-p-cresol using the model MPBPWIN included in the Estimation Program Interface (EPI) Suite v4.11 revealed a value of 3.3E-007 Pa at 25 °C. The predicted value can be considered reliable yielding a useful result for further assessment.
- Executive summary:
The vapour pressure of 6,6'-di-tert-butyl-2,2'-methylenedi-p-cresol was predicted using the QSAR calculation of the Estimation Programm Interface EPI-Suite v4.11. The experimental melting point of 123 °C was taken into account for estimation. Using the modified Grain method, the vapour pressure was estimated to be 3.3E-007 Pa at 25 °C. The predicted value can be considered reliable yielding a useful result for further assessment.
Reference
Validity of the model:
1. Defined Endpoint: Vapour pressure
2. Unambigous algorithm: The modified Grain method equation was used for calculation.
3. Applicability domain: Because an experimental melting point is available for 6.6`-Di-tert.-butyl-2.2`-methylenedi-p-cresol the applicablity domain is just described by the molecular weight range. With a molecular weight of 340.51 g/mole the substance is within the applicable range of 16 - 943 g/mole.
4. Statistical characteristics: Correlation coefficient of the total test set is r2= 0.949.
5. Mechanistic interpretation: The vapour pressure is related to fugacity models describing the distribution of the substance in the environment.
Adequacy of prediction: The result for 6,6'-di-tert-butyl-2,2'-methylenedi-p-cresol falls within the applicability domain described above and the estimation rules applied for the substance appears appropriate. Therefore the predicted value can be considered reliable yielding a useful result for further assessment.
Description of key information
The QSAR determination of the vapour pressure of
6,6'-di-tert-butyl-2,2'-methylenedi-p-cresol using the model MPBPWIN
included in the Estimation Program Interface (EPI) Suite v4.11 revealed
a value of 3.3E-007 Pa at 25 °C. The predicted value can be considered
reliable yielding a useful result for further assessment.
Key value for chemical safety assessment
- Vapour pressure:
- 0 Pa
- at the temperature of:
- 25 °C
Additional information
Weight-of-evidence:
Five data sources (SFOS, SIDS, EPIWIN, ChemIDplus, PBT-report) were used for the weight-of-evidence approach. Since measured values are only available for elevated temperatures (SFOS: 0.2 mm Hg, corresponding to 26.6 Pa, at 150 °C, and 0.4 mm Hg, corresponding to 53.33 Pa, at 175 °C) or provide an imprecise result for a relevant temperature (SIDS: <10 Pa at 20 °C), the derivation of a vapour pressure value for the CSA was done on the basis of QSARs. The calculated values range from 4.7 x 10-11 Pa (SIDS) via 3.3 x 10-7 Pa (EPIWIN and ChemIDplus) to 4.6 x 10-7 Pa (PBT-report). The latter value was selected as worst case (highest calculated vapour pressure) for the CSA.
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.

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