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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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
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EC number: - | 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
Some information in this page has been claimed confidential.
Administrative data
- Endpoint:
- vapour pressure
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- 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
Data source
Referenceopen allclose all
- Reference Type:
- other: EPIWIN calculation
- Title:
- Unnamed
- Year:
- 2 016
- Report date:
- 2016
- Reference Type:
- other: EPI Suite™
- Title:
- Unnamed
- Year:
- 2 012
- Reference Type:
- publication
- Title:
- Unnamed
- Year:
- 1 990
- Reference Type:
- publication
- Title:
- Unnamed
- Year:
- 1 985
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- other: REACH guidance on QSARS R.6
- Deviations:
- no
- Principles of method if other than guideline:
- Estimation of vapour pressure using MPBPwin v1.43 as part of EPISuite
- GLP compliance:
- no
- Type of method:
- other: Calculation
Test material
- Test material form:
- solid
Constituent 1
- Specific details on test material used for the study:
- SMILES: CC1(CO)C(O)CCC2(C)C1CC(O)C3(C)OC4=C(C(O)C23)C(=O)OC(=C4)c5cccnc5
Results and discussion
Vapour pressureopen allclose all
- Key result
- Temp.:
- 25 °C
- Vapour pressure:
- 0 mm Hg
- Remarks on result:
- other: The substance is within the applicability domain of the model.
- Key result
- Temp.:
- 25 °C
- Vapour pressure:
- 0 Pa
- Remarks on result:
- other: The substance is within the applicability domain of the model.
Any other information on results incl. tables
SMILES : CC1(CO)C(O)CCC2(C)C1CC(O)C3(C)OC4=C(C(O)C23)C(=O)OC(=C4)c5cccnc5
CHEM :
MOL FOR: C25 H31 N1 O7
MOL WT : 457.53
------------------------------ EPI SUMMARY (v4.11) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
------------------------ SUMMARY MPBVP v1.43 --------------------
Vapor Pressure Estimations (25 deg C):
(Using BP: 652.73 deg C (estimated))
(Using MP: 283.94 deg C (estimated))
VP: 1.75E-026 mm Hg (Antoine Method)
: 2.33E-024 Pa (Antoine Method)
VP: 1.85E-019 mm Hg (Modified Grain Method)
: 2.47E-017 Pa (Modified Grain Method)
VP: 1.74E-014 mm Hg (Mackay Method)
: 2.31E-012 Pa (Mackay Method)
Selected VP: 1.85E-019 mm Hg (Modified Grain Method)
: 2.47E-017 Pa (Modified Grain Method)
Subcooled liquid VP: 1.36E-016 mm Hg (25 deg C, Mod-Grain method)
: 1.82E-014 Pa (25 deg C, Mod-Grain method)
Applicant's summary and conclusion
- Conclusions:
- Using MPBPWIN v1.43 the lvapour pressure of the test item was calculated to be XXX Pa at 25 °C. The substance is (not) within the applicability domain of the model. (Thus the estimation may be less accurate.)
- 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 XXX 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.
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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