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EC number: - | 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
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 adequate and reliable documentation / justification
- Justification for type of information:
- QSAR prediction from an well known and acknowledged tool. See below under 'Overall remarks, attachments' for applicability domain.
- Qualifier:
- according to guideline
- Guideline:
- other: REACH guidance on QSARs: Chapter R.6. QSARs and grouping of chemicals
- Principles of method if other than guideline:
- Since the test substance is a UVCB with similar constituents varying mainly in carbon chain lengths, the Koc values were estimated for the individual components using the MCI (Molecular Connectivity Index) approach of the KOCWIN v2.00 program followed by the determination of an overall weighted-average value using the mole fractions of all the individual components.
- Computational methods:
- Since the test substance is an UVCB with several constituents varying mainly in carbon chain lengths, the Koc values were estimated for the individual components using the MCI (Molecular Connectivity Index) approach of the KOCWIN v2.00 program followed by an determination of an overall weighted-average value using the mole fractions of all the individual components.
MCI based methodology:
PCKOCWIN (version 1) estimated Koc solely with a QSAR utilizing First Order Molecular Connectivity Index (MCI). This QSAR estimation methodology is described completely in a journal article (Meylan et al, 1992) and in a report prepared for the EPA (SRC, 1991). PCKOCWIN (version 2) utilizes the same methodology, but the QSAR has been re-regressed using a larger database of experimental Koc values that includes many new chemicals and structure types.
Reference: Meylan, W., P.H. Howard and R.S. Boethling, "Molecular Topology/Fragment Contribution Method for Predicting Soil Sorption Coefficients", Environ. Sci. Technol. 26: 1560-7 (1992).
Validity of model
1. Defined endpoint: log Koc – soil adsorption coefficient of organic compounds.
2. Unambiguous algorithm:
log Koc = 0.5213 MCI + 0.60 + ΣPfN
MCI – molecular connectivity index, ΣPfN - summation of the products of all applicable correction factor coefficients available in the data set multiplied by the number of times (N) that factor is counted for the structure.
3. Applicability domain: Currently, there is no universally accepted definition of model domain. The training set of the model contains diverse molecules, so that the fragment library is abundant. It is however possible that a compound has functional groups or other structural features that are not represented in the training set and for which no fragment coefficients were developed. Additionally, there can be more instances of a given fragment than the maximum for all training set compounds. These points should be taken into consideration while interpreting test results.
Molecular weight limits of the training set: 32-665 g/mol
Log Kow limits: -2.11-9.10
4. Appropriate measures of goodness of fit, robustness and predictivity: for the statistics, training data set has been split up into two subsets: the one containing non-polar substances with no fragments subjected to corrections (i.e. those with ΣPfN = 0) and the one containing the remaining ones. For the non-polar set: N = 69 compounds, correlation coefficient R2= 0.967, standard deviation sd = 0.247 and average deviation ad = 0.199. For the second set: N = 447 compounds, correlation coefficient R2= 0.9, standard deviation sd = 0.34 and average deviation ad = 0.273. For the external validation data set: N = 158 compounds, correlation coefficient R2= 0.85, standard deviation sd = 0.583 and average deviation ad = 0.459. For the 516 compounds in the training set, 93% are within 0.6 log units and 100% within 1 log unit. For the accuracry graphs, please refer to the PDF under 'attached background material'.
5. Mechanistic interpretation if possible: The methodology and relationship between the first order molecular connectivity index (MCI) and adsorption coefficient is outlined in the reference paper: Meylan, W., P.H. Howard and R.S. Boethling, "Molecular Topology/Fragment Contribution Method for Predicting Soil Sorption Coefficients", Environ. Sci. Technol. 26: 1560-7 (1992). MCI was initially successfully used to predict soil sorption coefficients for non-polar organics, and the developed new estimation method based on MCI and series of statistically derived fragment contribution factors made it useful also for the polar ones.
- Key result
- Type:
- Koc
- Value:
- ca. 256.24 L/kg
- Remarks on result:
- other: weighted average estimation using MCI method of KOCWIN v.2.00
- Remarks:
- i.e., equivalent to log Koc: 2.4
- Validity criteria fulfilled:
- not applicable
- Conclusions:
- Using the MCI (Molecular Connectivity Index) approach of the KOCWIN v2.00 program (EPI Suite v4.11), the estimated Koc of the individual constituents ranged from 0.62 to 132.46 (log Koc ranged from 1 to 3.16) leading to aweighted average Koc value of 256.24 (i.e., log Koc = 2.4).
- Executive summary:
The soil adsorption coefficient (Koc) value for the test substance, C10-12 and C18-unsatd. DEA, was estimated using the MCI (Molecular Connectivity Index) approach of the KOCWIN v2.00 program of EPI Suite v4.00 - v4.11. Since the test substance is a UVCB with similar constituents varying mainly in carbon chain lengths, the Koc values were estimated for the individual components followed by the determination of an overall weighted-average value using the mole fractions of all the individual components. SMILES codes were used as the input parameter for the log Koc estimation for the individual constituents. The estimated Koc of the individual constituents ranged from 0.62 to 132.46 (log Koc ranged from 1 to 3.16) leading to aweighted average Koc value of 256.24 (i.e., log Koc = 2.4) (US EPA, 2018). This range of Koc indicates low sorption to soil / sediment, moderate migration to ground water (US EPA, 2012). The estimates for the major constituents are considered to be reliable with restrictions, as they do not completely fall within of the applicability domain.
Reference
Details on results:
Chemical names | SMILES | Mole fraction Xi = (mi/Mi)/∑ (mi/Mi) | Koc | Koc * xi | log Koc | log Koc * xi | Domain evaluation |
C6 Amide | CCCCCC(=O)N(CCO)CCO | 0.077643158 | 10 | 7.76E-01 | 1.00 | 0.077643 | ID (Molecular weight ) and OD (molecular fragments) |
C8 Amide | CCCCCCCC(=O)N(CCO)CCO | 0.062045709 | 10 | 6.20E-01 | 1.00 | 0.062046 | ID (Molecular weight ) and OD (molecular fragments) |
C10 Amide | CCCCCCCCCC(=O)N(CCO)CCO | 0.434091466 | 11.9 | 5.17E+00 | 1.08 | 0.466886 | ID (Molecular weight ) and OD (molecular fragments) |
C12 Amide | CCCCCCCCCCCC(=O)N(CCO)CCO | 0.191481661 | 39.53 | 7.57E+00 | 1.60 | 0.305782 | ID (Molecular weight ) and OD (molecular fragments) |
C14 Amide | CCCCCCCCCCCCCC(=O)N(CCO)CCO | 0.01830673 | 131.3 | 2.40E+00 | 2.12 | 0.038778 | ID (Molecular weight ) and OD (molecular fragments) |
C16 Amide | CCCCCCCCCCCCCCCC(=O)N(CCO)CCO | 0.072824392 | 436.1 | 3.18E+01 | 2.64 | 0.192226 | ID (Molecular weight ) and OD (molecular fragments) |
C18 Amide | CCCCCCCCCCCCCCCCCC(=O)N(CCO)CCO | 0.016696718 | 1448 | 2.42E+01 | 3.16 | 0.052774 | ID (Molecular weight ) and OD (molecular fragments) |
C18:1 Amide | CCCCCCCCC=CCCCCCCCC(=O)N(CCO)CCO | 0.035432682 | 1448 | 5.13E+01 | 3.16 | 0.111995 | ID (Molecular weight ) and OD (molecular fragments) |
C18:2 Amide | CCCCCC=CCC=CCCCCCCCC(=O)N(CCO)CCO | 0.091477484 | 1448 | 1.32E+02 | 3.16 | 0.289139 | ID (Molecular weight ) and OD (molecular fragments) |
2.56E+02 | 1.60 | ||||||
log Koc = | 2.41 |
ID = in domain; OD = out of doamin
Koc | ||
SMILES : CCCCCC(=O)N(CCO)CCO | ||
CHEM : | Domain evaluation | MW (Training set) |
MOL FOR: C10 H21 N1 O3 | ID | 665.02 |
MOL WT : 203.28 | ||
--------------------------- KOCWIN v2.00 Results --------------------------- | ||
Koc Estimate from MCI: | ||
--------------------- | ||
First Order Molecular Connectivity Index ........... : 6.757 | ||
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 4.1221 | ||
Fragment Correction(s): | Training set | |
1 N-CO-C (aliphatic carbon) ............ : -1.0277 | ID | 1 |
2 Nitrogen to Carbon (aliphatic) (-N-C).. : -0.4255 | ID | 5 |
2 Aliphatic Alcohol (-C-OH) ........... : -2.6358 | OD | 1 |
Corrected Log Koc .................................. : 0.0331 | ||
Over Correction Adjustment to Lower Limit Log Koc ... : 1.0000 | ||
Estimated Koc: 10 L/kg <=========== | ||
Koc Estimate from Log Kow: | ||
------------------------- | ||
Log Kow (Kowwin estimate) ......................... : -0.06 | ||
Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 0.8919 | ||
Fragment Correction(s): | ||
1 N-CO-C (aliphatic carbon) ............ : -0.0038 | ||
2 Nitrogen to Carbon (aliphatic) (-N-C).. : -0.0436 | ||
2 Aliphatic Alcohol (-C-OH) ........... : -0.8229 | ||
Corrected Log Koc .................................. : 0.0217 | ||
Estimated Koc: 1.051 L/kg <=========== | ||
SMILES : CCCCCCCC(=O)N(CCO)CCO | ||
CHEM : | Domain evaluation | MW (Training set) |
MOL FOR: C12 H25 N1 O3 | ID | 665.02 |
MOL WT : 231.34 | ||
--------------------------- KOCWIN v2.00 Results --------------------------- | ||
Koc Estimate from MCI: | ||
--------------------- | ||
First Order Molecular Connectivity Index ........... : 7.757 | ||
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 4.6434 | ||
Fragment Correction(s): | Training set | |
1 N-CO-C (aliphatic carbon) ............ : -1.0277 | ID | 1 |
2 Nitrogen to Carbon (aliphatic) (-N-C).. : -0.4255 | ID | 5 |
2 Aliphatic Alcohol (-C-OH) ........... : -2.6358 | OD | 1 |
Corrected Log Koc .................................. : 0.5544 | ||
Over Correction Adjustment to Lower Limit Log Koc ... : 1.0000 | ||
Estimated Koc: 10 L/kg <=========== | ||
Koc Estimate from Log Kow: | ||
------------------------- | ||
Log Kow (Kowwin estimate) ......................... : 0.92 | ||
Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 1.4340 | ||
Fragment Correction(s): | ||
1 N-CO-C (aliphatic carbon) ............ : -0.0038 | ||
2 Nitrogen to Carbon (aliphatic) (-N-C).. : -0.0436 | ||
2 Aliphatic Alcohol (-C-OH) ........... : -0.8229 | ||
Corrected Log Koc .................................. : 0.5637 | ||
Estimated Koc: 3.662 L/kg <=========== | ||
SMILES : CCCCCCCCCC(=O)N(CCO)CCO | ||
CHEM : | Domain evaluation | MW (Training set) |
MOL FOR: C14 H29 N1 O3 | ID | 665.02 |
MOL WT : 259.39 | ||
--------------------------- KOCWIN v2.00 Results --------------------------- | ||
Koc Estimate from MCI: | ||
--------------------- | ||
First Order Molecular Connectivity Index ........... : 8.757 | ||
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 5.1647 | ||
Fragment Correction(s): | Training set | |
1 N-CO-C (aliphatic carbon) ............ : -1.0277 | ID | 1 |
2 Nitrogen to Carbon (aliphatic) (-N-C).. : -0.4255 | ID | 5 |
2 Aliphatic Alcohol (-C-OH) ........... : -2.6358 | OD | 1 |
Corrected Log Koc .................................. : 1.0757 | ||
Estimated Koc: 11.9 L/kg <=========== | ||
Koc Estimate from Log Kow: | ||
------------------------- | ||
Log Kow (Kowwin estimate) ......................... : 1.90 | ||
Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 1.9760 | ||
Fragment Correction(s): | ||
1 N-CO-C (aliphatic carbon) ............ : -0.0038 | ||
2 Nitrogen to Carbon (aliphatic) (-N-C).. : -0.0436 | ||
2 Aliphatic Alcohol (-C-OH) ........... : -0.8229 | ||
Corrected Log Koc .................................. : 1.1058 | ||
Estimated Koc: 12.76 L/kg <=========== | ||
SMILES : CCCCCCCCCCCC(=O)N(CCO)CCO | ||
CHEM : | Domain evaluation | MW (Training set) |
MOL FOR: C16 H33 N1 O3 | ID | 665.02 |
MOL WT : 287.45 | ||
--------------------------- KOCWIN v2.00 Results --------------------------- | ||
Koc Estimate from MCI: | ||
--------------------- | ||
First Order Molecular Connectivity Index ........... : 9.757 | ||
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 5.6860 | ||
Fragment Correction(s): | Training set | |
1 N-CO-C (aliphatic carbon) ............ : -1.0277 | ID | 1 |
2 Nitrogen to Carbon (aliphatic) (-N-C).. : -0.4255 | ID | 5 |
2 Aliphatic Alcohol (-C-OH) ........... : -2.6358 | OD | 1 |
Corrected Log Koc .................................. : 1.5970 | ||
Estimated Koc: 39.53 L/kg <=========== | ||
Koc Estimate from Log Kow: | ||
------------------------- | ||
Log Kow (Kowwin estimate) ......................... : 2.89 | ||
Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 2.5236 | ||
Fragment Correction(s): | ||
1 N-CO-C (aliphatic carbon) ............ : -0.0038 | ||
2 Nitrogen to Carbon (aliphatic) (-N-C).. : -0.0436 | ||
2 Aliphatic Alcohol (-C-OH) ........... : -0.8229 | ||
Corrected Log Koc .................................. : 1.6534 | ||
Estimated Koc: 45.02 L/kg <=========== | ||
SMILES : CCCCCCCCCCCCCC(=O)N(CCO)CCO | ||
CHEM : | Domain evaluation | MW (Training set) |
MOL FOR: C18 H37 N1 O3 | ID | 665.02 |
MOL WT : 315.50 | ||
--------------------------- KOCWIN v2.00 Results --------------------------- | ||
Koc Estimate from MCI: | ||
--------------------- | ||
First Order Molecular Connectivity Index ........... : 10.757 | ||
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 6.2073 | ||
Fragment Correction(s): | Training set | |
1 N-CO-C (aliphatic carbon) ............ : -1.0277 | ID | 1 |
2 Nitrogen to Carbon (aliphatic) (-N-C).. : -0.4255 | ID | 5 |
2 Aliphatic Alcohol (-C-OH) ........... : -2.6358 | OD | 1 |
Corrected Log Koc .................................. : 2.1183 | ||
Estimated Koc: 131.3 L/kg <=========== | ||
Koc Estimate from Log Kow: | ||
------------------------- | ||
Log Kow (Kowwin estimate) ......................... : 3.87 | ||
Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 3.0657 | ||
Fragment Correction(s): | ||
1 N-CO-C (aliphatic carbon) ............ : -0.0038 | ||
2 Nitrogen to Carbon (aliphatic) (-N-C).. : -0.0436 | ||
2 Aliphatic Alcohol (-C-OH) ........... : -0.8229 | ||
Corrected Log Koc .................................. : 2.1955 | ||
Estimated Koc: 156.8 L/kg <=========== | ||
SMILES : CCCCCCCCCCCCCCCC(=O)N(CCO)CCO | ||
CHEM : | Domain evaluation | MW (Training set) |
MOL FOR: C20 H41 N1 O3 | ID | 665.02 |
MOL WT : 343.55 | ||
--------------------------- KOCWIN v2.00 Results --------------------------- | ||
Koc Estimate from MCI: | ||
--------------------- | ||
First Order Molecular Connectivity Index ........... : 11.757 | ||
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 6.7286 | ||
Fragment Correction(s): | Training set | |
1 N-CO-C (aliphatic carbon) ............ : -1.0277 | ID | 1 |
2 Nitrogen to Carbon (aliphatic) (-N-C).. : -0.4255 | ID | 5 |
2 Aliphatic Alcohol (-C-OH) ........... : -2.6358 | OD | 1 |
Corrected Log Koc .................................. : 2.6396 | ||
Estimated Koc: 436.1 L/kg <=========== | ||
Koc Estimate from Log Kow: | ||
------------------------- | ||
Log Kow (Kowwin estimate) ......................... : 4.85 | ||
Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 3.6078 | ||
Fragment Correction(s): | ||
1 N-CO-C (aliphatic carbon) ............ : -0.0038 | ||
2 Nitrogen to Carbon (aliphatic) (-N-C).. : -0.0436 | ||
2 Aliphatic Alcohol (-C-OH) ........... : -0.8229 | ||
Corrected Log Koc .................................. : 2.7375 | ||
Estimated Koc: 546.4 L/kg <=========== | ||
SMILES : CCCCCCCCCCCCCCCCCC(=O)N(CCO)CCO | ||
CHEM : | Domain evaluation | MW (Training set) |
MOL FOR: C22 H45 N1 O3 | ID | 665.02 |
MOL WT : 371.61 | ||
--------------------------- KOCWIN v2.00 Results --------------------------- | ||
Koc Estimate from MCI: | ||
--------------------- | ||
First Order Molecular Connectivity Index ........... : 12.757 | ||
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 7.2499 | ||
Fragment Correction(s): | Training set | |
1 N-CO-C (aliphatic carbon) ............ : -1.0277 | ID | 1 |
2 Nitrogen to Carbon (aliphatic) (-N-C).. : -0.4255 | ID | 5 |
2 Aliphatic Alcohol (-C-OH) ........... : -2.6358 | OD | 1 |
Corrected Log Koc .................................. : 3.1609 | ||
Estimated Koc: 1448 L/kg <=========== | ||
Koc Estimate from Log Kow: | ||
------------------------- | ||
Log Kow (Kowwin estimate) ......................... : 5.83 | ||
Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 4.1498 | ||
Fragment Correction(s): | ||
1 N-CO-C (aliphatic carbon) ............ : -0.0038 | ||
2 Nitrogen to Carbon (aliphatic) (-N-C).. : -0.0436 | ||
2 Aliphatic Alcohol (-C-OH) ........... : -0.8229 | ||
Corrected Log Koc .................................. : 3.2796 | ||
Estimated Koc: 1904 L/kg <=========== | ||
SMILES : CCCCCCCCC=CCCCCCCCC(=O)N(CCO)CCO | ||
CHEM : | Domain evaluation | MW (Training set) |
MOL FOR: C22 H43 N1 O3 | ID | 665.02 |
MOL WT : 369.59 | ||
--------------------------- KOCWIN v2.00 Results --------------------------- | ||
Koc Estimate from MCI: | ||
--------------------- | ||
First Order Molecular Connectivity Index ........... : 12.757 | ||
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 7.2499 | ||
Fragment Correction(s): | Training set | |
1 N-CO-C (aliphatic carbon) ............ : -1.0277 | ID | 1 |
2 Nitrogen to Carbon (aliphatic) (-N-C).. : -0.4255 | ID | 5 |
2 Aliphatic Alcohol (-C-OH) ........... : -2.6358 | OD | 1 |
Corrected Log Koc .................................. : 3.1609 | ||
Estimated Koc: 1448 L/kg <=========== | ||
Koc Estimate from Log Kow: | ||
------------------------- | ||
Log Kow (Kowwin estimate) ......................... : 5.62 | ||
Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 4.0337 | ||
Fragment Correction(s): | ||
1 N-CO-C (aliphatic carbon) ............ : -0.0038 | ||
2 Nitrogen to Carbon (aliphatic) (-N-C).. : -0.0436 | ||
2 Aliphatic Alcohol (-C-OH) ........... : -0.8229 | ||
Corrected Log Koc .................................. : 3.1634 | ||
Estimated Koc: 1457 L/kg <=========== | ||
SMILES : CCCCCC=CCC=CCCCCCCCC(=O)N(CCO)CCO | ||
CHEM : | Domain evaluation | MW (Training set) |
MOL FOR: C22 H41 N1 O3 | ID | 665.02 |
MOL WT : 367.58 | ||
--------------------------- KOCWIN v2.00 Results --------------------------- | ||
Koc Estimate from MCI: | ||
--------------------- | ||
First Order Molecular Connectivity Index ........... : 12.757 | ||
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 7.2499 | ||
Fragment Correction(s): | Training set | |
1 N-CO-C (aliphatic carbon) ............ : -1.0277 | ID | 1 |
2 Nitrogen to Carbon (aliphatic) (-N-C).. : -0.4255 | ID | 5 |
2 Aliphatic Alcohol (-C-OH) ........... : -2.6358 | OD | 1 |
Corrected Log Koc .................................. : 3.1609 | ||
Estimated Koc: 1448 L/kg <=========== | ||
Koc Estimate from Log Kow: | ||
------------------------- | ||
Log Kow (Kowwin estimate) ......................... : 5.40 | ||
Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 3.9120 | ||
Fragment Correction(s): | ||
1 N-CO-C (aliphatic carbon) ............ : -0.0038 | ||
2 Nitrogen to Carbon (aliphatic) (-N-C).. : -0.0436 | ||
2 Aliphatic Alcohol (-C-OH) ........... : -0.8229 | ||
Corrected Log Koc .................................. : 3.0418 | ||
Estimated Koc: 1101 L/kg <=========== |
Description of key information
Using the MCI (Molecular Connectivity Index) approach of the KOCWIN v2.00 program (EPI Suite v4.11), the weighted average Koc value of the test substance was calculated at 256.24 L/kg (i.e., equivalent to log Koc = 2.4).
Key value for chemical safety assessment
- Koc at 20 °C:
- 256.24
Additional information
The soil adsorption coefficient (Koc) value for the test substance, C10-12 and C18-unsatd. DEA, was estimated using the MCI (Molecular Connectivity Index) approach of the KOCWIN v2.00 program of EPI Suite v4.00 - v4.11. Since the test substance is a UVCB with similar constituents varying mainly in carbon chain lengths, the Koc values were estimated for the individual components followed by the determination of an overall weighted-average value using the mole fractions of all the individual components. SMILES codes were used as the input parameter for the log Koc estimation for the individual constituents. The estimated Koc of the individual constituents ranged from 0.62 to 132.46 (log Koc ranged from 1 to 3.16) leading to aweighted average Koc value of 256.24 (i.e., log Koc = 2.4) (US EPA, 2018). This range of Koc indicates low sorption to soil / sediment, moderate migration to ground water (US EPA, 2012). The estimates for the major constituents are considered to be reliable with restrictions, as they do not completely fall within of the applicability domain.
[LogKoc: 2.41]
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.