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Diss Factsheets
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EC number: 926-195-0 | CAS number: 1176284-65-3
- 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
Adsorption / desorption
Administrative data
Link to relevant study record(s)
- Endpoint:
- adsorption / desorption: screening
- Type of information:
- (Q)SAR
- Adequacy of study:
- key 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 limited documentation / justification
- Justification for type of information:
- Estimated data are obtained from a reliable (Q)SAR program developed and validated by the United States Environmental Protection Agency (U.S. EPA).
- Principles of method if other than guideline:
- Estimated data are obtained from a reliable (Q)SAR program developed and validated by the United States Environmental Protection Agency (U.S. EPA). This program is included in the OECD (Q)SAR Toolbox for use in filling REACH data gaps.
- GLP compliance:
- no
- Specific details on test material used for the study:
- Theoretical ester which represents a structural analogue and having characteristics which meet criteria of the applicability domain. O=C(OCCCCCC)CCCCCCCC(C(C(=O)(OC))CC(=O)(OC))C=CC=CCC=CCC
- Key result
- Type:
- Koc
- Value:
- 2 009 000 L/kg
- Remarks on result:
- other: Estimation from log Kow method
- Key result
- Type:
- log Koc
- Value:
- 6.303
- Remarks on result:
- other: Estimation from log Kow method
- Value:
- 13 340 000 L/kg
- Remarks on result:
- other: Molecular Connectivity Index method
- Type:
- log Koc
- Value:
- 7.125
- Remarks on result:
- other: Molecular Connectivity Index method
- Conclusions:
- The adsorption coefficient value based on estimation from log Kow of a theoretical representative structure with characteristics of the UVCB substance is 2,009,000 L/kg.
Reference
KOCWIN Program (v2.00) Results:
==============================
SMILES : O=C(OCCCCCC)CCCCCCCC(C(C(=O)(OC))CC(=O)(OC))C=CC=CCC=CCC
CHEM :
MOL FOR: C30 H50 O6
MOL WT : 506.73
--------------------------- KOCWIN v2.00 Results ---------------------------
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index ........... : 17.493
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 9.7190
Fragment Correction(s):
2 Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -2.5939
Corrected Log Koc .................................. : 7.1251
Estimated Koc: 1.334e+007 L/kg <===========
Koc Estimate from Log Kow:
-------------------------
Log Kow (Kowwin estimate) ......................... : 9.96
Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 6.4343
Fragment Correction(s):
2 Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -0.1312
Corrected Log Koc .................................. : 6.3031
Estimated Koc: 2.009e+006 L/kg <===========
Description of key information
The key study was an estimation of the adsorption coefficient for a representative ester of the UVCB substance by KOCWIN v2.00, a model contained within EPI Suite v4.1. EPI Suite is a reliable (Q)SAR program developed and validated by the United States Environmental Protection Agency (U.S. EPA) and is included in the OECD (Q)SAR Toolbox for use in filling REACH data gaps.
Key value for chemical safety assessment
- Koc at 20 °C:
- 2 009 000
Additional information
[LogKoc: 6.3031]
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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