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Diss Factsheets
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EC number: 680-798-0 | CAS number: 886577-76-0
- 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
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
- Justification for type of information:
- 1. SOFTWAREEPISUITE v4.11 2. MODEL (incl. version number)Kowwin v1.683. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODELSee “Test material information”4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL See attached information on the model provided by the developer. Further information on the OECD criteria as outlined by the applicant is provided below under "Any other information of materials and methods incl. tables"5. APPLICABILITY DOMAINSee attached information and information as provided in "Any other information on results incl. tables".6. ADEQUACY OF THE RESULT See assessment of adequacy as outlined in the "Overall remarks, attachments" section.
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 015
- Report date:
- 2015
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- other: QSAR
- Principles of method if other than guideline:
- Calculation based on KOWWIN v1.68, Estimation Programs Interface Suite™ for Microsoft® Windows v4.10. US EPA, United States Environmental Protection Agency, Washington, DC, USA.
- GLP compliance:
- no
- Type of method:
- other: QSAR
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- 2-isocyanato-2-methyl-3-(prop-2-enoyloxy)propyl prop-2-enoate
- Cas Number:
- 886577-76-0
- Molecular formula:
- C11H13NO5
- IUPAC Name:
- 2-isocyanato-2-methyl-3-(prop-2-enoyloxy)propyl prop-2-enoate
- Test material form:
- other: not applicable, QSAR calculation
Constituent 1
Results and discussion
Partition coefficient
- Key result
- Type:
- log Pow
- Partition coefficient:
- 1.94
- Remarks on result:
- other: Temperature and pH are not determined
Any other information on results incl. tables
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE |
Frag | 1 | -CH3 [aliphatic carbon] | 0.5473 | 0.5473 |
Frag | 2 | -CH2- [aliphatic carbon] | 0.4911 | 0.9822 |
Frag | 2 | =CH2 [olefinic carbon] | 0.5184 | 1.0368 |
Frag | 2 | =CH- or =C< [olefinc carbon] | 0.3836 | 0.7672 |
Frag | 2 | -C(=O)O [ester, aliphatic attach] | -0.9505 | -1.9010 |
Frag | 1 | -tert Carbon [3 or more carbon attach] | 0.2676 | 0.2676 |
Frag | 1 | -N=C=O [isocyanate, aliphatic attach] | 0.0100** | 0.0100 |
Const |
| Equation Constant |
| 0.2290 |
An estimated coefficient (**) used
-------+-----+--------------------------------------------+---------+--------
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------------------------------+---------+--------
Frag | 1 | -CH3 [aliphatic carbon] | 0.5473 | 0.5473
Frag | 2 | -CH2- [aliphatic carbon] | 0.4911 | 0.9822
Frag | 2 | =CH2 [olefinic carbon] | 0.5184 | 1.0368
Frag | 2 | =CH- or =C< [olefinc carbon] | 0.3836 | 0.7672
Frag | 2 | -C(=O)O [ester, aliphatic attach] |-0.9505 | -1.9010
Frag | 1 | -tert Carbon [3 or more carbon attach] | 0.2676 | 0.2676
Frag | 1 | -N=C=O [isocyanate, aliphatic attach] | 0.0100**| 0.0100
Const | | Equation Constant | | 0.2290
-------+-----+--------------------------------------------+---------+--------
NOTE | | Isocyanates hydrolyze....estimate questionable! |
NOTE | | An estimated coefficient (**) used |
-------+-----+--------------------------------------------+---------+--------
QSAR result; pH and temperature are not reported. For detailed description of the model and its applicability, see "Any other information on materials and methods incl. tables".
Applicant's summary and conclusion
- Conclusions:
- The substance fits in the applicability domain of the model. The prediction is valid and can be used for classification and risk assessment.
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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