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EC number: 205-393-4 | CAS number: 140-04-5
- 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
- Type of information:
- calculation (if not (Q)SAR)
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
- Justification for type of information:
- Estimated data generated using the EPI Suite model developed by the USEPA
- Qualifier:
- according to guideline
- Guideline:
- other: Modelling database
- Principles of method if other than guideline:
- Prediction done using KOCWIN Program (v2.00)
- GLP compliance:
- not specified
- Type of method:
- other: MCI Method
- Media:
- soil
- Specific details on test material used for the study:
- - Name of test material (as cited in study report): butyl 12-acetoxyoctadec-9-enoate
- Molecular formula: C24 H44 O4
- Molecular weight: 396.6076 g/mol
- Substance type: Organic
- Smiles: CCCCCC[C@H](C\C=C/CCCCCCCC(=O)OCCCC)OC(=O)C
- InChI: 1S/C24H44O4/c1-4-6-8-15-18-23(28-22(3)25)19-16-13-11-9-10-12-14-17-20-24(26)27-21-7-5-2/h13,16,23H,4-12,14-15,17-21H2,1-3H3/b16-13-/t23-/m1/s1
- Physical state: Liquid - Radiolabelling:
- not specified
- Test temperature:
- 25 deg.C
- Analytical monitoring:
- not specified
- Key result
- Type:
- Koc
- Value:
- 124 000 L/kg
- Temp.:
- 25 °C
- Remarks on result:
- other: Log Koc=5.093(estimated by MCI method)
- Validity criteria fulfilled:
- not specified
- Conclusions:
- The Soil Adsorption Coefficient i.e Koc value of butyl 12-acetoxyoctadec-9-enoate was estimated using KOCWIN model (v2.00) of EPI suite as Koc 124000 L/kg (log Koc = 5.093) by means of MCI method at 25 deg.C. This Koc value indicates that the substance butyl 12-acetoxyoctadec-9-enoate has a very strong sorption to soil and sediment and therefore have Negligible migration potential to groundwater.
- Executive summary:
The Soil Adsorption Coefficient i.e Koc value of butyl 12-acetoxyoctadec-9-enoate was estimated using KOCWIN model (v2.00) of EPI suite as Koc 124000 L/kg (log Koc = 5.093) by means of MCI method at 25 deg.C. This Koc value indicates that the substance butyl 12-acetoxyoctadec-9-enoate has a very strong sorption to soil and sediment and therefore have Negligible migration potential to groundwater.
Reference
KOCWIN Program (v2.00) Results:
==============================
SMILES : O=C(OC(CCCCCC)CC=CCCCCCCCC(=O)OCCCC)C
CHEM : 9-Octadecenoic acid, 12-(acetyloxy)-, butyl ester, R-(Z) -
MOL FOR: C24 H44 O4
MOL WT : 396.62
--------------------------- KOCWIN v2.00 Results ---------------------------
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index ........... : 13.596
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 7.6873
Fragment Correction(s):
2 Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -2.5939
Corrected Log Koc .................................. : 5.0934
Estimated Koc: 1.24e+005 L/kg
Description of key information
The Soil Adsorption Coefficient i.e Koc value of butyl 12-acetoxyoctadec-9-enoate was estimated using KOCWIN model (v2.00) of EPI suite as Koc 124000 L/kg (log Koc = 5.093) by means of MCI method at 25 deg.C. This Koc value indicates that the substance butyl 12-acetoxyoctadec-9-enoate has a very strong sorption to soil and sediment and therefore have negligible migration potential to groundwater.
Key value for chemical safety assessment
- Koc at 20 °C:
- 124 000
Additional information
Four studies including predicted data from validated model and experimental results for adsorption (KOC) endpoint of test substance butyl 12-acetoxyoctadec-9-enoate (CAS no.140-04-5) with relevant read across which is structurally similar to target were summarized as follows:
First estimation using KOCWIN model (v2.00) of EPI suite indicated the Soil Adsorption Coefficient i.e Koc value of butyl 12-acetoxyoctadec-9-enoate as Koc 124000 L/kg (log Koc = 5.093) by means of MCI method at 25 deg.C. This Koc value indicates that the substance butyl 12-acetoxyoctadec-9-enoate has a very strong sorption to soil and sediment and therefore have negligible migration potential to groundwater.
Another prediction model for target i.e Chemspider - ACD/PhysChem Suite suggest the soil adsorption coefficient i.e Koc value of test substance butyl 12-acetoxyoctadec-9-enoate was estimated to be 584429.63(log koc-5.766) at pH 5.5 and pH 7.4 and temp.25 deg.C
Above both results are supported by another prediction database Scifinder, which indicated the soil adsorption coefficient i.e Koc value of test substance butyl 12-acetoxyoctadec-9-enoate was estimated to be 925000 (Log koc-5.966) at pH 1-10 and temperature 25 deg.C. This Koc value at all range of pH condition indicates that the substance butyl 12-acetoxyoctadec-9-enoate has very strong sorption to soil and sediment and therefore have negligible migration potential to groundwater.
Above predictions for the tarhet substance are further supported by experimental result of read across chemical Bis(2-ethylhexyl)ester hexanedioic acid (Cas no.102-23-1) which suggest that the environmental mobility of Bis (2-ethylhexyl) adipate (DOA) was determine using the equation: logKOC = -0.27 - 0.782(log molar water solubility).
During experiment, the soil/water partition coefficient (KOC) for Bis (2-ethylhexyl) adipate (DOA) was observed to be 15000 (log koc=4.176) which indicates that the chemical is immobile in soil compartment. (Environmental Toxicology and Chemistry Vol. 5. pp. 777-784. 1986).
Thus all above available values for adsorption (log KOC) is in the range of 4.176 to 5.966 (L/kg or dimensionless) which gives the final conclusion as target substancebutyl 12-acetoxyoctadec-9-enoate(Cas no.140-04-5) is expected to immobile in soil and sediment compartment.
[LogKoc: 5.093]
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