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EC number: 692-061-0 | CAS number: 1207435-39-9
- 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
- Remarks:
- EPI Suite v.4.11
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Justification for type of information:
- 1. SOFTWARE: U.S. Environmental Protection Agency for EPI Suite™ v.4.11 and the individual programs included within the software.
http://www.epa.gov/oppt/exposure/pubs/episuite.htm
2. MODEL: The Soil Adsorption Coefficient Program (KOCWIN) estimates the soil adsorption coefficient (Koc) of organic compounds.
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
The study is based on eight representative components of the test material.
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
The link: https://www.epa.gov/tsca-screening-tools/epi-suitetm-estimation-program-interface
EPI Suite (TM): Individual estimation programs and/or their underlying predictive methods and equations have been described in numerous journal articles in peer-reviewed technical journals. In addition, EPI Suite™ has undergone detailed review by a panel of EPA’s independent Science Advisory Board.
- Defined endpoint: adsorption/desorption
- Unambiguous algorithm:
KOCWIN™: Formerly called PCKOCWIN™, this program estimates the organic carbon-normalized sorption coefficient for soil and sediment; i.e. KOC. KOC is estimated using two different models: the Sabljic molecular connectivity method with improved correction factors; and the traditional method based on log KOW.
A traditional method of estimating soil adsorption Koc involves correlations developed with log octanol-water partition coefficient (log Kow) (Doucette, 2000). A companion document (Methodology) also discusses the methodology. Also validation results are presented in the Attachment.
5. APPLICABILITY DOMAIN
The modelled representative compounds are organic substances covered by the applicability domain of KOCWIN.
Molecular weights of the representative components (test material) are within the Molecular Weight minimum and maximum values for Training Set (32.04 – 665.02) and Validation range (73.14 – 504.12).
Selected Koc values for 674 compounds were used to train and validate the updated regression from these sources:
(1) Schuurmann et al. (2006) compilation: 453 compounds,
(2) Original PCKOCWIN regression: 85 compounds,
(3) USDA Pesticide Properties Database: 85 compounds,
(4) Average from multiple sources: 21 compounds,
(5) Miscellaneous sources: 30 compounds (Nguyen et al, 2005; Sabljic et al, 1995; Baker et al, 1997; VonOepen et al, 1991; Kaune, 1998; Gawlik et al, 1998; HSBD, 2008).
The 674 compounds were eventually divided into a training set of 516 compounds and a validation set of 158 compounds. The training set was divided further into a dataset of 69 non-polar organics and 447 polar organics (same as previously described in Meylan et al, 1992). For the current model development, the non-polar dataset is designated as compounds having “No Correction Factors” while the polar compounds are designated as compounds “Having Correction factors”.
6. ADEQUACY OF THE RESULT
Accuracy of the calculated logKoc parameters (MCI method) versus experimental results of the representative compounds are as follows, respectively:
Acetaldehyde: 1 ; -,
Acetic acid: 1; 0,
b-Sitosterol: 6.686; -,
Furfural: 0.784; -,
Glucose; 1; -,
Methanol; 0; 0.44,
Naphthalene; 3.189; 2.96,
Phenol; 2.272; 1.9
(Attachment: KOCWIN Results).
Due to the nature of bio-oils, which as UVCB substance consists of more than 500 different compounds, it is technically irrelevant to test partition coefficient for the substance. Therefore, the computational method gives a reasonably reliable estimate on the weighted average of the parameter.
REFERENCES:
Doucette, W.J. 2000. Soil and sediment sorption coefficients. In: Handbook of Property Estimation Methods, Environmental and Health Sciences. R.S. Boethling & D. Mackay (Eds.), Boca Raton, FL: Lewis Publishers (ISBN 1-56670-456-1). - Guideline:
- other: REACH Guidance on QSARs R.6
- Type of method:
- other: EPIWIN Modelling, the model used: KOCWIN
- Specific details on test material used for the study:
- PHYSICAL-CHEMICAL PROPERTIES MODELLED WITH EPIWIN
v.4.11
Compound CAS number
Acetic acid CAS no 64-19-7;
Methanol CAS no 67-56-1;
Phenol CAS no 108-95-2;
Acetaldehyde CAS no 75-07-0;
Furfural CAS no 98-01-1;
Glucose CAS no 50-99-7;
Naphthalene CAS no 91-20-3;
Beta-sitosterol CAS no 83-46-5.
Test material, UVCB substance, consists of more than 500 different compounds such as long-chain fatty acids, PAHs, sesquiterpenes (Jenner et al., 2011), and phytosterols (Hewitt et al., 2000).
According to analytical data, such compounds may form ca. 4 % of FPBO in total.
REFERENCES
Hewitt, L.M., Parrot, J.L., Weells, K.L., Calp, M.K., Biddiscombe, S., McMaster, M.E., Munkittrick, K.R., van der Kraak, G., 2000. Characteristics of ligands for the Ah receptor and sex steroid receptors in hepatic tissues of fish exposed to bleached kraft mill effluent. Environ Sci Technol 34:4327-4334. - Type:
- Koc
- Remarks:
- Modelled with EPIWIN
- Value:
- 8 189.63 L/kg
- Remarks on result:
- other: Soil adsorption coefficients of the individual components range from 0.01658 to 7.10E+05 with the weighted average being 8189.63 l/kg.
- Conclusions:
- Soil adsorption coefficients (Koc, l/kg) of individual eight compounds range from 0.01658 to 7.10E+05 with the weighted average being 8189.63 l/kg.
- Executive summary:
Soil adsorption coefficients (Koc, l/kg) of the main components (contributing 5 % of the total wet weight) were determined using KOCWIN program developed by U.S. Environmental Protection Agency. Soil adsorption coefficients of the individual components range from 0.01658 to 7.10E+05 with the weighted average being 8189.63 l/kg.
Reference
TABLE 1. Koc (l/kg)
PHYSICAL-CHEMICAL PROPERTIES MODELLED WITH EPIWIN | ||||
v.4.11 | ||||
Compound | FPBO, ww-% | MW (g/mol) | Koc (l/kg) | |
| acetic acid | 2.9 | 60.05 | 1.153 |
| methanol | 0.41 | 32.04 | 1.224 |
| phenol | 0.42 | 94.11 | 79.34 |
| acetaldehyde | 0.05 | 44.05 | 3.219 |
| furfural | 0.15 | 96.09 | 8.368 |
| glucose | 0.96 | 180.16 | 0.01658 |
| naphthalene | 0.00079 | 128.18 | 730.6 |
| beta sitosterol | 0.057 | 414.72 | 7.10E+05 |
Weighted average | 88.95 | 8189.63 | ||
Average | 131.175 | 88877.99 |
---------------------------
Molecular weight, MW
Soil Adsorption Coefficient (KOCWIN v2.00), Koc, Kow method
Description of key information
Soil adsorption coefficients (Koc, l/kg) of the main components (contributing 5 % of the total wet weight) were determined using KOCWIN program developed by U.S. Environmental Protection Agency. Soil adsorption coefficients of the individual components range from 0.01658 to 7.10E+05 with the weighted average being 8189.63 l/kg.
Key value for chemical safety assessment
- Koc at 20 °C:
- 8 189.63
Additional information
While the sorption of specific compounds to solid surfaces and matter is difficult to predict, the lipophilicity of organic compounds (log Kow) is in general a good predictor of their tendency to be sorbed (either adsorbed or absorbed) to generic organic matter, so that lipophilic compounds such as fatty acids, triglycerides, sterols, resin acids, sesquiterpenes and PAHs are those most likely affected. PAHs may also be strongly adsorbed to so-called carbonaceous geosorbents such as soot and charcoal (Koelmans et al., 2006). According to analytical data, such compounds may form ca. 6 % of FPBO in total.
REFERENCES
Koelmans, A.A., Jonker, M.T.O., Cornelissen, G., Bucheli, T.D., van Noort, P.C.M., Gustafsson, Ö., 2006. Black carbon: the reverse of its dark side. Chemosphere 63, 365-377
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