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Diss Factsheets
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EC number: 947-894-7 | 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
- Endpoint:
- vapour pressure
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- Study period:
- 2018-03-28
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
- Justification for type of information:
- Please refer to the QMRF and QPRF files provided under the section attached justification.
Data source
Referenceopen allclose all
- Reference Type:
- other company data
- Title:
- Unnamed
- Year:
- 2 019
- Report date:
- 2019
- Reference Type:
- other: Estimation software
- Title:
- Estimation Programs Interface Suite for Microsoft Windows, v4.11
- Author:
- US EPA
- Year:
- 2 012
- Bibliographic source:
- United States Environmental Protection Agency, Washington, DC, USA; November 2012
- Reference Type:
- publication
- Title:
- Handbook of Chemical Property Estimation Methods
- Author:
- Lyman, W.J., Reehl, W.F. and Rosenblatt, D.H.
- Year:
- 1 990
- Bibliographic source:
- Lyman, W.J., Reehl, W.F. and Rosenblatt, D.H. 1990. Handbook of Chemical Property Estimation Methods. Washington, DC: American Chemical Society, Chapter 14.
- Reference Type:
- publication
- Title:
- Environmental Exposure From Chemicals
- Author:
- Lyman, W.J.
- Year:
- 1 985
- Bibliographic source:
- Lyman, W.J. 1985. In: Environmental Exposure From Chemicals. Volume I., Neely,W.B. and Blau,G.E. (eds), Boca Raton, FL: CRC Press, Inc., Chapter 2.
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- other: ECHA Guidance on information requirements and chemical safety assessment Chapter R.6: QSARs and grouping of chemicals
- Version / remarks:
- May 2008
- 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
- Reference substance name:
- (2-hydroxy-1,1-dimethylethyl)ammonium chloride
- EC Number:
- 221-713-5
- EC Name:
- (2-hydroxy-1,1-dimethylethyl)ammonium chloride
- Cas Number:
- 3207-12-3
- Molecular formula:
- C4H11NO.ClH
- IUPAC Name:
- 1-hydroxy-2-methylpropan-2-aminium chloride
Constituent 1
- Specific details on test material used for the study:
- SMILES: OCC(N(H)(H)(H)CL)(C)C
Results and discussion
Vapour pressure
- Key result
- Test no.:
- #1
- Temp.:
- 25 °C
- Vapour pressure:
- 0 Pa
Any other information on results incl. tables
MPBPVP (v1.43) Program Results:
===============================
Experimental Database Structure Match: no data
SMILES : OCC(N(H)(H)(H)CL)(C)C
CHEM : 1-Propanol, 2-amino-2-methyl-, hydrochloride
MOL FOR: C4 H12 CL1 N1 O1
MOL WT : 125.60
------------------------ SUMMARY MPBVP v1.43 --------------------
Vapor Pressure Estimations (25 deg C):
(Using BP: 360.91 deg C (estimated))
(Using MP: 136.63 deg C (estimated))
VP: 6.36E-008 mm Hg (Antoine Method) : 8.49E-006 Pa (Antoine Method)
VP: 1.91E-007 mm Hg (Modified Grain Method) : 2.54E-005 Pa (Modified Grain Method)
VP: 1.14E-005 mm Hg (Mackay Method) : 0.00152 Pa (Mackay Method)
Selected VP: 1.91E-007 mm Hg (Modified Grain Method) : 2.54E-005 Pa (Modified Grain Method)
Subcooled liquid VP: 2.54E-006 mm Hg (25 deg C, Mod-Grain method) : 0.000338 Pa (25 deg C, Mod-Grain method)
Applicant's summary and conclusion
- Conclusions:
- Using MPBPWIN v1.43 the vapour pressure of the test item was calculated to be 2.54E-5 Pa at 25 °C. The substance is within the applicability domain of the model.
- Executive summary:
The vapour pressure was calculated using MPBPWIN v1.43 as part of EPISuite v4.11 from US Environmental Protection Agency.
Using using MPBPWIN v1.43 the vapour pressure of the test item was calculated to be 2.54E-5 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.
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