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EC number: 271-517-9 | CAS number: 68583-52-8
- 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
Bioaccumulation: aquatic / sediment
Administrative data
Link to relevant study record(s)
- Endpoint:
- bioaccumulation in aquatic species: fish
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- November 20, 2017
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: see Remarks
- Remarks:
- The QSAR model of Arnot and Gobas (2003) was used to calculate BCF/BAF values based on the calculated LogKow value for the subject material. The model has also been modified to correct for biotransformation rates. This model is a generally well-accepted method for estimating BCF/BAF values
- Justification for type of information:
- QSAR Prediction
- Qualifier:
- no guideline required
- Principles of method if other than guideline:
- QSAR estimation - calculated value based on chemical structure Based on a well recognized and accepted QSAR methodology. Standard EPIWIN program for estimating BCF and log BCF. Arnot/Gobas method and assumes an upper trophic level fish of 10 g.
- GLP compliance:
- no
- Radiolabelling:
- no
- Test organisms (species):
- not specified
- Details on test organisms:
- Fish, unspecified species
- Route of exposure:
- aqueous
- Test type:
- not specified
- Key result
- Type:
- BCF
- Value:
- 130 L/kg
- Basis:
- other: QSAR calculation
- Validity criteria fulfilled:
- yes
- Conclusions:
- The test material is expected to have a low potential for bioaccumulation in aquatic species.
Reference
BCFBAF Program (v3.01) Results:
==============================
SMILES : CCCCCCCCCC(=O)OCCOCCOCCOC(=O)CCCCCCC
CHEM : Decanoic acid, mixed diesters with octanoic acid and triethylene glyc
ol
MOL FOR: C24 H46 O6
MOL WT : 430.63
--------------------------------- BCFBAF v3.01 --------------------------------
Summary Results:
Log BCF (regression-based estimate): 2.11 (BCF = 130 L/kg wet-wt)
Biotransformation Half-Life (days) : 0.041 (normalized to 10 g fish)
Log BAF (Arnot-Gobas upper trophic): 1.21 (BAF = 16.4 L/kg wet-wt)
Log Kow (experimental): not available from database
Log Kow used by BCF estimates: 5.79 (user entered)
Equation Used to Make BCF estimate:
Log BCF = 0.6598 log Kow - 0.333 + Correction
Correction(s): Value
Alkyl chains (8+ -CH2- groups) -1.374
Estimated Log BCF = 2.113 (BCF = 129.7 L/kg wet-wt)
===========================================================
Whole Body Primary Biotransformation Rate Estimate for Fish:
===========================================================
------+-----+--------------------------------------------+---------+---------
TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE
------+-----+--------------------------------------------+---------+---------
Frag | 2 | Linear C4 terminal chain [CCC-CH3] | 0.0341 | 0.0682
Frag | 2 | Ester [-C(=O)-O-C] | -0.7605 | -1.5211
Frag | 2 | Aliphatic ether [C-O-C] | -0.0232 | -0.0465
Frag | 2 | Methyl [-CH3] | 0.2451 | 0.4902
Frag | 20 | -CH2- [linear] | 0.0242 | 0.4837
L Kow| * | Log Kow = 5.79 (user-entered ) | 0.3073 | 1.7795
MolWt| * | Molecular Weight Parameter | | -1.1043
Const| * | Equation Constant | | -1.5371
============+============================================+=========+=========
RESULT | LOG Bio Half-Life (days) | | -1.3872
RESULT | Bio Half-Life (days) | | 0.041
NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C |
============+============================================+=========+=========
Biotransformation Rate Constant:
kM (Rate Constant): 16.9 /day (10 gram fish)
kM (Rate Constant): 9.506 /day (100 gram fish)
kM (Rate Constant): 5.346 /day (1 kg fish)
kM (Rate Constant): 3.006 /day (10 kg fish)
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):
Estimated Log BCF (upper trophic) = 1.214 (BCF = 16.37 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 1.214 (BAF = 16.38 L/kg wet-wt)
Estimated Log BCF (mid trophic) = 1.346 (BCF = 22.2 L/kg wet-wt)
Estimated Log BAF (mid trophic) = 1.353 (BAF = 22.56 L/kg wet-wt)
Estimated Log BCF (lower trophic) = 1.387 (BCF = 24.38 L/kg wet-wt)
Estimated Log BAF (lower trophic) = 1.517 (BAF = 32.86 L/kg wet-wt)
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):
Estimated Log BCF (upper trophic) = 4.287 (BCF = 1.937e+004 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 6.180 (BAF = 1.514e+006 L/kg wet-wt)
Description of key information
The QSAR model of Arnot and Gobas (2003) was used to calculate BCF/BAF values based on the calculated LogKow value for the subject material.
Key value for chemical safety assessment
- BCF (aquatic species):
- 130 L/kg ww
Additional information
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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