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Diss Factsheets
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EC number: 946-882-9 | 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
Surface tension
Administrative data
- Endpoint:
- surface tension
- Data waiving:
- study scientifically not necessary / other information available
- Justification for data waiving:
- the study does not need to be conducted because surface activity is not a desired property of the material
- the study does not need to be conducted because water solubility is below 1 mg/L at 20°C
Cross-referenceopen allclose all
- Reason / purpose for cross-reference:
- data waiving: supporting information
Reference
- Endpoint:
- water solubility
- Remarks:
- estimated by calculation
- Type of information:
- (Q)SAR
- Remarks:
- WATERNT by EPI SUITE v4.1 software
- Adequacy of study:
- weight of evidence
- Study period:
- Nov 2016
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
- Qualifier:
- according to guideline
- Guideline:
- other: REACH guidance on QSARs: Chapter R.6. QSARs and grouping of chemicals
- Deviations:
- no
- Principles of method if other than guideline:
- WATERNT™: Estimates water solubility directly using a "fragment constant" method similar to that used in the KOWWIN™ program.
WATERNT v1.01 uses a "fragment constant" methodology to predict water solubility. In a "fragment constant" method, a structure is divided into fragments (atom or larger functional groups) and coefficient values of each fragment or group are summed together to yield the solubility estimate. We call WATERNT’s methodology the Atom/Fragment Contribution (AFC) method. Coefficients for individual fragments and groups in WATERNT were derived by multiple regression of 1000 reliably measured water solubility values.
The exact same methodology is used in the KOWWIN Program (estimation of octanol water partition coefficient - GLP compliance:
- no
- Remarks:
- computer model
- Type of method:
- other: "Fragment constant" method
- Specific details on test material used for the study:
- 3,5,5 trimethylhexanoic acid hexaesters of Dipentaerythritol
SMILE CC(CC(C)(C)C)CC(=O)OCC(COC(=O)CC(CC(C)(C)C)C)(COC(=O)CC(CC(C)(C)C)C)COCC(COC(=O)CC(CC(C)(C)C)C)(COC(=O)CC(CC(C)(C)C)C)COC(=O)CC(CC(C)(C)C)C
MOL FOR: C64 H118 O13
MOL WT : 1095.65 - Water solubility:
- 0 mg/L
- Temp.:
- 25 °C
- pH:
- 7
- Remarks on result:
- not measured/tested
- Conclusions:
- Estimated water solubility at 25 °C and pH 7 is 1E-6 mg/L
The substance is highly insoluble in water (<<0.1 mg/L) - Executive summary:
A study was conducted to evaluate the water solubility of the tests substance according to EPI SUITE (waternt). It is expected that the substance is highly insoluble in water (<<0.1 mg/L)
- Reason / purpose for cross-reference:
- data waiving: supporting information
Reference
- Endpoint:
- water solubility
- Remarks:
- estimated by calculation
- Type of information:
- (Q)SAR
- Remarks:
- WATERNT by EPI Suite v4.1 software
- Adequacy of study:
- weight of evidence
- Study period:
- Nov 2016
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
- Qualifier:
- according to guideline
- Guideline:
- other: WATERNT EpiSuite
- Principles of method if other than guideline:
- WATERNT v1.01 uses a "fragment constant" methodology to predict water solubility. In a "fragment constant" method, a structure is divided into fragments (atom or larger functional groups) and coefficient values of each fragment or group are summed together to yield the solubility estimate. We call WATERNT’s methodology the Atom/Fragment Contribution (AFC) method. Coefficients for individual fragments and groups in WATERNT were derived by multiple regression of 1000 reliably measured water solubility values.
The exact same methodology is used in the KOWWIN Program (estimation of octanol water partition coefficient - GLP compliance:
- no
- Type of method:
- other: "Fragment constant" method
- Specific details on test material used for the study:
- Hexaesters of dipentaerythritol, with one molecule valeric acid and five molecules 3,5,5 trimethylhexanoic acid
SMILE CCCCC(=O)OCC(COC(=O)CC(CC(C)(C)C)C)(COC(=O)CC(CC(C)(C)C)C)COCC(COC(=O)CC(CC(C)(C)C)C)(COC(=O)CC(CC(C)(C)C)C)COC(=O)CC(CC(C)(C)C)C
MOL FOR: C60 H110 O13
MOL WT : 1039.54 - Water solubility:
- 0 mg/L
- Temp.:
- 25 °C
- pH:
- 7
- Conclusions:
- Estimated water solubility at 25 °C and pH 7 is 1E-6 mg/L
The substance is highly insoluble in water (<<0.1 mg/L) - Executive summary:
A study was conducted to evaluate the water solubility of the tests substance according to EPISUITE (waternt). It is expected that the substance is highly insoluble in water (<<0.1 mg/L)
- Reason / purpose for cross-reference:
- data waiving: supporting information
Reference
- Endpoint:
- water solubility
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- Nov 2017
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
- Qualifier:
- according to guideline
- Guideline:
- other: The substance is highly insoluble in water (<<0.1 mg/L)
- Version / remarks:
- calculation model
- Deviations:
- no
- Principles of method if other than guideline:
- WATERNT v1.01 uses a "fragment constant" methodology to predict water solubility. In a "fragment constant" method, a structure is divided into fragments (atom or larger functional groups) and coefficient values of each fragment or group are summed together to yield the solubility estimate. We call WATERNT’s methodology the Atom/Fragment Contribution (AFC) method. Coefficients for individual fragments and groups in WATERNT were derived by multiple regression of 1000 reliably measured water solubility values.
The exact same methodology is used in the KOWWIN Program (estimation of octanol water partition coefficient - GLP compliance:
- no
- Remarks:
- calculation model
- Type of method:
- other: fragments method
- Water solubility:
- 0 mg/L
- Temp.:
- 25 °C
- pH:
- 7
- Remarks on result:
- not measured/tested
- Details on results:
- Water Sol (v1.01 est): 1.0115e-006 mg/L
SMILES : O=C(CC(C)CC(C)(C)C)OCC(COC(=O)CC(C)CC(C)(C)C)(COC(=O)CCCCCC)COCC(COC(
=O)CC(C)CC(C)(C)C)(COC(=O)CC(C)CC(C)(C)C)COC(=O)CCCC
CHEM :
MOL FOR: C58 H106 O13
MOL WT : 1011.48
-------+-----+--------------------------------------------+----------+---------
TYPE | NUM | WATER SOLUBILITY FRAGMENT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------------------------------+----------+---------
Frag | 18 | -CH3 [aliphatic carbon] |-0.3213 | -5.7829
Frag | 24 | -CH2- [aliphatic carbon] |-0.5370 |-12.8885
Frag | 4 | -CH [aliphatic carbon] |-0.5285 | -2.1141
Frag | 1 | -O- [oxygen, aliphatic attach] | 1.2746 | 1.2746
Frag | 6 | -C(=O)O [ester, aliphatic attach] | 0.5757 | 3.4545
Frag | 6 | -tert Carbon [3 or more carbon attach] |-0.5774 | -3.4641
Const | | Equation Constant | | 0.2492
-------+-----+--------------------------------------------+----------+---------
NOTE | | Minimum Solubility (log S = -12.00) Applied! |
-------+-----+--------------------------------------------+----------+---------
Log Water Sol (moles/L) at 25 dec C = -12.0000
Water Solubility (mg/L) at 25 dec C =1.0115e-006 - Conclusions:
- Estimated water solubility at 25 °C and pH 7 is 1E-6 mg/L
The substance is highly insoluble in water (<<0.1 mg/L) - Executive summary:
A study was conducted to evaluate the water solubility of the tests substance according to EPISUITE (waternt). It is expected that the substance is highly insoluble in water (<<0.1 mg/L)
Data source
Materials and methods
Results and discussion
Applicant's summary and conclusion
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.