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EC number: 224-658-5 | CAS number: 4439-24-1
- 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

Melting point / freezing point
Administrative data
Link to relevant study record(s)
- Endpoint:
- melting point/freezing point
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- 2018
- 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
EPI (Estimation Programs Interface) Suite™ (Version 4.11) developed by the U.S. Environmental Protection Agency (EPA) (November 2012)
2. MODEL (incl. version number)
MPBPWIN model (version: 1.43)
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
- Input used in model prediction - SMILES: O(CC(C)C)CCO
Other identifiers: CAS number: 4439-24-1, EC number: 224-658-5, Chemical name: 2-(2-Methylpropoxy)ethanol, Structural formula: C6H14O2, InChI: InChI=1S/C6H14O2/c1-6(2)5-8-4-3-7/h6-7H,3-5H2,1-2H3
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint: Melting point (The variable being modelled is equivalent to the value measured during a melting point study)
- Unambiguous algorithm: An adaption of the Joback Group Contribution Method (Joback 1982; Reid et al. 1987) and the Gold and Ogle (1969) technique suggested by Lyman (1985).
- Defined domain of applicability: Yes (see attached documents).
- Appropriate measures of goodness-of-fit and robustness and predictivity: Yes (see attached documents).
- Mechanistic interpretation: Yes (see attached documents)
5. APPLICABILITY DOMAIN
- Descriptor domain: organic chemicals.
- Structural and mechanistic domains: MPBPWIN™ estimates the boiling point (at 760 mm Hg), melting point, and vapour pressure of organic compounds. MPBPWIN™ requires only a chemical structure to make these predictions. Structures are entered into MPBPWIN™ by SMILES (Simplified
Molecular Input Line Entry System) notations.
- Similarity with analogues in the training set: No structural analogue specified
- Other considerations (as appropriate): N/A
6. ADEQUACY OF THE RESULT
The MPBPVP model is described by EPI Suite as a suitable tool for screening purposes with an accuracy statistic of r2 = 0.63, SD = 63.9°C, n = 10051. To this end, the prediction for melting point can be regarded as suitable for regulatory conclusion.
2-(2-Methylpropoxy)ethanol is an organic substance, which is the specified applicability domain of the model. The molecular weight of the substance (118.18 g/mol) is within the molecular weight range of the MPBPVP test set of 30.03 - 444.49 g/mol. - Qualifier:
- no guideline required
- Principles of method if other than guideline:
- EPI (Estimation Programs Interface) Suite Software was used with MPBPWIN™ (version: 1.43) using SMILES notation input.
- GLP compliance:
- no
- Key result
- Melting / freezing pt.:
- -31.51 °C
- Remarks on result:
- other: Reliable QSAR prediction
- Conclusions:
- The -31.51°C was determined to be -38.47°C based on a MPBPWIN proprietary model (version: 1.43), which is a model made available in EPI Suite.
- Executive summary:
MPBPWIN proprietary model (version: 1.43) which is a quantitative structure-activity relationship (QSAR) model available in EPI Suite Version 4.11, was used to estimate the melting temperature of 2-(2-methylpropoxy)ethanol. The substance falls within the applicability domain of the model. The melting temperature for 2-(2-methylpropoxy)ethanol is estimated at -31.51°C.
Reference
Description of key information
MPBPWIN proprietary model (version: 1.43) which is a quantitative structure-activity relationship (QSAR) model available in EPI Suite Version 4.11, was used to estimate the melting temperature of 2-(2-methylpropoxy)ethanol. The substance falls within the applicability domain of the model. The melting temperature for 2-(2-methylpropoxy)ethanol is estimated at -31.51°C.
Key value for chemical safety assessment
- Melting / freezing point at 101 325 Pa:
- -31.51 °C
Additional information
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