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EC number: 942-932-9 | CAS number: -
- 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:
- 2015-12-16
- 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:
- please refer to attached QMRF/QPRF
- Qualifier:
- according to guideline
- Guideline:
- other: ECHA Guidance on IR/CSA Chapter R.6
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- other: REACH Annex XI section 1.3
- Deviations:
- no
- Principles of method if other than guideline:
- Estimation of vapour pressure using the Antoine method of MPBPwin v1.43
- GLP compliance:
- no
- Key result
- Temp.:
- 25 °C
- Vapour pressure:
- 0.129 mm Hg
- Remarks on result:
- other: The substance is within the applicability domain of the model.
- Key result
- Temp.:
- 25 °C
- Vapour pressure:
- 17.2 Pa
- Remarks on result:
- other: The substance is within the applicability domain of the model.
- Conclusions:
- The vapour pressure of Hydroperoxide, 1,1'-(1,3-dimethylbutylidene)bis- was estimated to be 17.2 Pa at 25 °C.
- Executive summary:
The vapour pressure was calculated using MBBPWIN v1.43 as part of EPISuite v4.11 from US Environmental Protection Agency.
Using using MBBPWIN v1.43 the vapour pressure of the test item was calculated to be 17.2 Pa at 25 °C (EPI Suite, 2014).
The adequacy of a prediction depends on the following conditions:
a) the (Q)SAR model is scientifically valid: the scientific validity is established according to the OECD principles for (Q)SAR validation;
b) the (Q)SAR model is applicable to the query chemical: a (Q)SAR is applicable if the query chemical falls within the defined applicability domain of the model;
c) the (Q)SAR result is reliable: a valid (Q)SAR that is applied to a chemical falling within its applicability domain provides a reliable result;
d) the (Q)SAR model is relevant for the regulatory purpose.
For assessment and justification of these 4 requirements the QMRF and QPRF files were developed and attached to this study record.
Description of the prediction Model
The prediction model was descripted using the harmonised template for summarising and reporting key information on (Q)SAR models. For more details please refer to the attached QSAR Model Reporting Format (QMRF) file.
Assessment of estimation domain
The assessment of the estimation domain was documented in the QSAR Prediction Reporting Format file (QPRF). Please refer to the attached document for the details of the prediction and the assessment of the estimation domain.
- Endpoint:
- vapour pressure
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- 2015-12-16
- 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:
- please refer to attached QMRF/QPRF documents
- Qualifier:
- according to guideline
- Guideline:
- other: ECHA Guidance on IR/CSA Chapter R.6
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- other: REACH Annex XI section 1.3
- Deviations:
- no
- Principles of method if other than guideline:
- Estimation of vapour pressure using the Antoine method of MPBPwin v1.43
- GLP compliance:
- no
- Key result
- Temp.:
- 25 °C
- Vapour pressure:
- 0.001 mm Hg
- Remarks on result:
- other: The substance is within the applicability domain of the model.
- Key result
- Temp.:
- 25 °C
- Vapour pressure:
- 0.075 Pa
- Remarks on result:
- other: The substance is within the applicability domain of the model.
- Conclusions:
- The vapour pressure of the test item was estimated to be 0.0752 Pa at 25 °C.
- Executive summary:
The vapour pressure was calculated using MBBPWIN v1.43 as part of EPISuite v4.11 from US Environmental Protection Agency.
Using MBBPWIN v1.43 the vapour pressure of the test item was calculated to be 0.0752 Pa at 25 °C (EPI Suite, 2014).
The adequacy of a prediction depends on the following conditions:
a) the (Q)SAR model is scientifically valid: the scientific validity is established according to the OECD principles for (Q)SAR validation;
b) the (Q)SAR model is applicable to the query chemical: a (Q)SAR is applicable if the query chemical falls within the defined applicability domain of the model;
c) the (Q)SAR result is reliable: a valid (Q)SAR that is applied to a chemical falling within its applicability domain provides a reliable result;
d) the (Q)SAR model is relevant for the regulatory purpose.
For assessment and justification of these 4 requirements the QMRF and QPRF files were developed and attached to this study record.
Description of the prediction Model
The prediction model was descripted using the harmonised template for summarising and reporting key information on (Q)SAR models. For more details please refer to the attached QSAR Model Reporting Format (QMRF) file.
Assessment of estimation domain
The assessment of the estimation domain was documented in the QSAR Prediction Reporting Format file (QPRF). Please refer to the attached document for the details of the prediction and the assessment of the estimation domain.
Referenceopen allclose all
MPBPVP (v1.43) Program Results:
===============================
Experimental Database Structure Match: no data
SMILES : CC(CC(C)C)(OO)OO
CHEM : Hydroperoxide, 1,1'-(1,3-dimethylbutylidene)bis-
MOL FOR: C6 H14 O4
MOL WT : 150.18
------------------------ SUMMARY MPBVP v1.43 --------------------
Vapor Pressure Estimations (25 deg C):
(Using BP: 218.90 deg C (estimated))
(Using MP: 39.05 deg C (estimated))
VP: 0.111 mm Hg (Antoine Method)
: 14.8 Pa (Antoine Method)
VP: 0.0963 mm Hg (Modified Grain Method)
: 12.8 Pa (Modified Grain Method)
VP: 0.157 mm Hg (Mackay Method)
: 20.9 Pa (Mackay Method)
Selected VP: 0.0963 mm Hg (Modified Grain Method)
: 12.8 Pa (Modified Grain Method)
Subcooled liquid VP: 0.129 mm Hg (25 deg C, Mod-Grain method)
: 17.2 Pa (25 deg C, Mod-Grain method)
Description of key information
The vapour of the test item was estimated to be between 0.0752 Pa to 17.2 Pa at 25 °C. The vapour pressures of the stabilizer and methylisobutylketon were estimated to be between 100 Pa and 2640 Pa respectively. As a worst case a vapour pressure of 17.2 Pa at 25 °C can be assumed for Reaction mass of 4-methylpentane-2,2-diyl dihydroperoxide, dioxybis-4-methylpentane-2,2-diyl dihydroperoxide and methylisobutylketon.
Key value for chemical safety assessment
- Vapour pressure:
- 17.2 Pa
- at the temperature of:
- 25 °C
Additional information
The test method for determination of vapour pressure described in the test guideline A.4 of 2008/440/EC was replaced by a theory based evaluation as a reliable determination is not possible (the test item exist as solution (stabilizers) in solvents due to its reactivity).
The vapour pressure of the test item Reaction mass of 4-methylpentane-2,2-diyl dihydroperoxide, dioxybis-4-methylpentane-2,2-diyl dihydroperoxide and methylisobutylketon was calculated using EPIWIN (v. 4.10). The test item consists of three compounds, the monomer and the dimer of methyl-isobutylketone peroxide and 4-methylpentan-2-one.
The vapour pressure of the monomer (4-methylpentane-2,2-diyl dihydroperoxide) at 25 °C was estimated to be 17.2 Pa. The estimated vapour pressure of the dimer (dioxybis-4-methylpentane-2,2-diyl dihydroperoxide) at 25 °C was 0.0752 Pa. The vapour pressure of 4-methylpentan-2-one was reported in an weight of evidence approach to be at 2640 Pa at 25 °C (highest reported vapour pressure out of 3 independent literature sources, please refer to the published ECHA dossier).
Reaction mass of 4-methylpentane-2,2-diyl dihydroperoxide, dioxybis-4-methylpentane-2,2-diyl dihydroperoxide and methylisobutylketon is produced in different solvents only as pure substance is not stable and cannot be handled. As stabiliser Hydrocarbons, C4, 1,3-butadiene-free, polymerised., triisobutylene fraction, hydrogenated (Isododecan) was used. The vapour pressure of Isododecan was estimated to be 100 Pa at 25 °C (please refer to the disseminated ECHA dossier).
As a worst case a vapour pressure of 17.2 Pa at 25 °C can be assumed. From an environmental, ecotoxicological and toxicological view regarding the stabilizer and methylisobutylketon, it was considered that all hazardous or dangerous impacts are completely trigged by the main constituent 4-methylpentane-2,2-diyl dihydroperoxide, dioxybis-4-methylpentane-2,2-diyl dihydroperoxide.
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.
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