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EC number: 223-672-9 | CAS number: 4016-14-2
- 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

Melting point / freezing point
Administrative data
- Endpoint:
- melting point/freezing point
- 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
- Justification for type of information:
- 1. SOFTWARE
EPIWIN software by US-EPA
2. MODEL (incl. version number)
MPBPWIN v1.43
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
O(C1COC(C)C)C1
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
The model and the training and validation sets are published by US Environmental Protection Agency (USA). A full list of experimental Melting Point reference citations is provided in the MPBPWIN help menu with additional reference citations.
5. APPLICABILITY DOMAIN
Although the suggested MPBPWIN estimates may be adequate for screening purposes, the overall accuracy is not outstanding. In fact, most current methods for estimating MP (for large diverse datasets) have generally poor accuracy and can yield many unreliable estimates. Currently there is no universally accepted definition of model domain. The complete training sets for MPBPWIN's estimation methodology are not available. Therefore, describing a precise estimation domain for this methodology is not possible. Based on the accuracy of the test set, deviations are smaller in lower temperature ranges.
6. ADEQUACY OF THE RESULT
All available fragments of Isopropylglycidether are either contained in the MPBPWIN training set, or suitable "correction factors” are available to refine the lower predictivity for substances containing these fragments. The result seems reasonable taking into account the structure of and other available information on the substance.
Cross-reference
- Reason / purpose for cross-reference:
- data waiving: supporting information
Reference
- Endpoint:
- melting point/freezing point
- Data waiving:
- study scientifically not necessary / other information available
- Justification for data waiving:
- other:
- Reason / purpose for cross-reference:
- data waiving: supporting information
Data source
Reference
- Reference Type:
- other: software application
- Title:
- US EPA. [2012]. Estimation Programs Interface Suite™ for Microsoft® Windows, v 4.10 . United States Environmental Protection Agency, Washington, DC, USA ; MPBPWIN™ Version 1.43
- Author:
- U.S. Environmental Protection Agency 1200 Pennsylvania Ave., N.W. (Mail Code 7406M) Washington, DC 20460
- Year:
- 2 013
- Bibliographic source:
- http://www.epa.gov/oppt/exposure/pubs/episuite.htm
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- other: REACH guidance on QSARs Chapter R.6 , May 2008
- Deviations:
- not applicable
- Principles of method if other than guideline:
- The melting point of the substance Isopropylglycidether was determined by the computer program MPBPWIN v1.43 (EPIWIN software) by US-EPA (2012). MPBPWIN estimates melting point by two different methods. The first is an adaptation of the Joback group contribution method for melting point (Joback, 1982; Reid et al; 1987) and the second is a simple Gold and Ogle method suggested by Lyman (1985).
- GLP compliance:
- no
- Remarks:
- (not applicable)
- Type of method:
- other: QSAR calculation (fragments)
Test material
- Reference substance name:
- 2,3-epoxypropyl isopropyl ether
- EC Number:
- 223-672-9
- EC Name:
- 2,3-epoxypropyl isopropyl ether
- Cas Number:
- 4016-14-2
- Molecular formula:
- C6H12O2
- IUPAC Name:
- 2-[(propan-2-yloxy)methyl]oxirane
- Test material form:
- not specified
- Details on test material:
- - Name of test material (as cited in study report) : Oxirane, (1-methylethoxy)methyl -
- SMILES : O(C1COC(C)C)C1
Constituent 1
Results and discussion
Melting / freezing point
- Key result
- Melting / freezing pt.:
- -54.7 °C
- Remarks on result:
- other: (Mean Value)
Applicant's summary and conclusion
- Conclusions:
- The study report describes a scientifically accepted calculation method for the melting point/freezing point using the US-EPA software MPBPWIN v1.43.No GLP criteria are applicable for the usage of this tool and the QSAR estimation is easily repeatable. The result is adequate for the regulatory purpose.
- Executive summary:
The melting point of the substance Isopropylglycidether was determined by the computer program MPBPWIN v1.43 (EPIWIN software) by US-EPA (2012). MPBPWIN estimates melting point by two different methods. The first is an adaptation of the Joback group contribution method for melting point (Joback, 1982; Reid et al; 1987) and the second is a simple Gold and Ogle method suggested by Lyman (1985).
MPBPWIN then goes one step further. It reports a "suggested" melting point (MP) that is based upon the two individual estimates and several criteria. First, MPBPWIN looks at the difference between the two estimates. If the difference is small (< 30 K), the suggested MP is simply the average. When this criteria fails, MPBPWIN examines the structure type and the magnitude of the difference. It then decides which estimate is more likely to be accurate and "weights" the suggested MP accordingly.
The Adapted Joback Method gives a result of -64.04°C, the Gold and Ogle Method results in a value of -45.35°C and the selected mean melting point is -54.70°C . The result is adequate for the regulatory purpose
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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