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EC number: 700-972-2 | 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, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- QSAR prediction from a well-known and acknowledged tool. See below under ''attached background material section' for methodology and QPRF.
- 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:
- The Koc of the test substance was calculated using the MCI (Molecular Connectivity Index) and Kow based approaches of the KOCWIN v 2.01 program (EPISuite v 4.11). Since the test substance is an UVCB, the Koc values were estimated for individual constituents using SMILES codes as the input parameter.
- Computational methods:
- The Koc of the test substance was calculated using the MCI (Molecular Connectivity Index) and Kow based approaches of the KOCWIN v 2.01 program (EPISuite v 4.11). Since the test substance is an UVCB, the Koc values were estimated for individual constituents using SMILES codes as the input parameter.
- Key result
- Phase system:
- other: Estimated
- Value:
- 375.44 L/kg
- Remarks on result:
- other: MCI based method (Log Koc: 1 to 4.2)
- Key result
- Phase system:
- other: Estimated
- Value:
- 456.83 L/kg
- Remarks on result:
- other: Kow based method (Log Koc: 0.56 to 4.36)
- Validity criteria fulfilled:
- not applicable
- Conclusions:
- The Koc of test substance was estimated using KOCWIN v 2.01 program (EPISuite v 4.11), to be 375.44 L/kg (log Koc=2.57) with MCI method and 456.83 L/kg (log koc=2.65) Log Kow method.
- Executive summary:
The soil adsorption and desorption potential (Koc) of the test substance, C18-unsatd. DEA, was estimated using Molecular Connectivity Index (MCI) and Log Kow of the KOCWIN v 2.01 program (EPISuite v 4.11). Since the test substance is an UVCB, the Koc values were estimated for individual constituents using SMILES codes as the input parameter. Using the MCI and log Kow methods, the predicted Koc values for all the constituents were estimated to range from 10 to 1.598E+04 L/kg and 3.66 to 2.34E+04 L/kg respectively. The corresponding log Koc values ranged from 1 to 4.2 and 0.56 to 4.36 (US EPA, 2019). This indicates a negligible to moderate adsorption potential (US EPA, 2012). Since not all constituents meet the MW and structural fragment molecular descriptor domain criteria as defined in KOCWIN v 2.01 user guide of EPI Suite TM, the Koc predictions were considered to be less accurate. Given that the constituents are structurally very similar and vary only in the carbon chain length, a weighted average value, which considers the percentage of each constituent in the substance, was calculated to dampen the errors in predictions. The weighted average Koc (log Koc) values were calculated as 375.44 L/kg (log Koc=2.57) and 456.83 L/kg (log Koc= 2.65), using the MCI and log Kow methods respectively. Based on the above information, the test substance is expected to have a moderate adsorption potential (US EPA, 2012) to soil and sediment, leading to slow migration to ground water. Overall, the KOC predictions for the test substance using KOCWIN model of EPI Suite TM can be considered to be reliable with moderate confidence.
- Endpoint:
- adsorption / desorption: screening
- Type of information:
- experimental study
- Adequacy of study:
- supporting study
- Study period:
- 2020-2021
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- guideline study
- Remarks:
- KL2 due to read across
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 106 (Adsorption - Desorption Using a Batch Equilibrium Method)
- GLP compliance:
- yes (incl. QA statement)
- Remarks on result:
- other: Testing planned
Referenceopen allclose all
Predicted value (model result):
The estimated Koc values for the different constituents using MCI and log Kow methods were as follows:
Table 1: Koc predictions: MCI method
Constituents/Carbon chain length* |
Mean/adjusted conc |
Mole fraction Xi = (mi/Mi)/∑ (mi/Mi) |
Log Koc |
Koc (L/kg) |
Koc x Xi |
MCI |
C8 |
1.2 |
0.017514976 |
1 |
10 |
0.175149762 |
MW (ID), Structural fragment (OD) - 1 out of 3 fragments (Aliphatic Alcohol (-C-OH)) |
C10 |
1.2 |
0.015620936 |
1.075546961 |
11.9 |
0.185889139 |
MW (ID), Structural fragment (OD) - 1 out of 3 fragments (Aliphatic Alcohol (-C-OH)) |
C11' |
0 |
0 |
1.336259552 |
21.69 |
0 |
MW (ID), Structural fragment (OD) - 1 out of 3 fragments (Aliphatic Alcohol (-C-OH)) |
C12 |
1.2 |
0.014096068 |
1.596926814 |
39.53 |
0.557217548 |
MW (ID), Structural fragment (OD) - 1 out of 3 fragments (Aliphatic Alcohol (-C-OH)) |
C14 |
1.2 |
0.012842836 |
2.118264726 |
131.3 |
1.686264303 |
MW (ID), Structural fragment (OD) - 1 out of 3 fragments (Aliphatic Alcohol (-C-OH)) |
C16 |
5 |
0.049142709 |
2.639586087 |
436.1 |
21.43113519 |
MW (ID), Structural fragment (OD) - 1 out of 3 fragments (Aliphatic Alcohol (-C-OH)) |
C18 |
2.5 |
0.022715989 |
3.160768562 |
1448 |
32.89275241 |
MW (ID), Structural fragment (OD) - 1 out of 3 fragments (Aliphatic Alcohol (-C-OH)) |
C18' |
30 |
0.274081726 |
3.160768562 |
1448 |
396.8703392 |
MW (ID), Structural fragment (OD) - 1 out of 3 fragments (Aliphatic Alcohol (-C-OH)) |
C18'' |
30 |
0.275580459 |
3.160768562 |
1448 |
399.0405046 |
MW (ID), Structural fragment (OD) - 1 out of 3 fragments (Aliphatic Alcohol (-C-OH)) |
C18''' |
30 |
0.277103253 |
3.160768562 |
1448 |
401.2455101 |
MW (ID), Structural fragment (OD) - 1 out of 3 fragments (Aliphatic Alcohol (-C-OH)) |
C20 |
1 |
0.00844867 |
3.682145076 |
4810 |
40.63810332 |
MW (ID), Structural fragment (OD) - 1 out of 3 fragments (Aliphatic Alcohol (-C-OH)) |
C20' |
1 |
0.008491376 |
3.682145076 |
4810 |
40.84351659 |
MW (ID), Structural fragment (OD) - 1 out of 3 fragments (Aliphatic Alcohol (-C-OH)) |
C20'' |
1 |
0.008534731 |
3.682145076 |
4810 |
41.05205463 |
MW (ID), Structural fragment (OD) - 1 out of 3 fragments (Aliphatic Alcohol (-C-OH)) |
C22 |
1 |
0.007894406 |
4.203576775 |
1.598E+04 |
126.1526142 |
MW (ID), Structural fragment (OD) - 1 out of 3 fragments (Aliphatic Alcohol (-C-OH)) |
C22' |
1 |
0.007931866 |
4.203576775 |
1.598E+04 |
126.7512242 |
MW (ID), Structural fragment (OD) - 1 out of 3 fragments (Aliphatic Alcohol (-C-OH)) |
|
|
|
|
Koc= |
375.44 |
|
|
|
|
|
Log Koc= |
2.574537664 |
|
* Glycerol or DEA residues have not been considered for QSAR predictions
Table 2: Koc predictions: Log Kow-based method
Constituents/Carbon chain length* |
Mean/adjusted conc |
Mole fraction Xi = (mi/Mi)/∑ (mi/Mi) |
Log Koc |
Koc (L/kg) |
Koc x Xi |
Log Kow |
C8 |
1.2 |
0.017514976 |
0.56371834 |
3.662 |
0.064139843 |
MW (ID), log Kow (ID) Structural fragment (OD) - 1 out of 3 fragments (Aliphatic Alcohol (-C-OH)) |
C10 |
1.2 |
0.015620936 |
1.105850674 |
12.76 |
0.199323144 |
MW (ID), log Kow (ID) Structural fragment (OD) - 1 out of 3 fragments (Aliphatic Alcohol (-C-OH)) |
C11' |
0 |
0 |
1.304921162 |
20.18 |
0 |
MW (ID), log Kow (ID) Structural fragment (OD) - 1 out of 3 fragments (Aliphatic Alcohol (-C-OH)) |
C12 |
1.2 |
0.014096068 |
1.653405491 |
45.02 |
0.634604959 |
MW (ID), log Kow (ID) Structural fragment (OD) - 1 out of 3 fragments (Aliphatic Alcohol (-C-OH)) |
C14 |
1.2 |
0.012842836 |
2.195346058 |
156.8 |
2.013756608 |
MW (ID), log Kow (ID) Structural fragment (OD) - 1 out of 3 fragments (Aliphatic Alcohol (-C-OH)) |
C16 |
5 |
0.049142709 |
2.737510691 |
546.4 |
26.85157594 |
MW (ID), log Kow (ID) Structural fragment (OD) - 1 out of 3 fragments (Aliphatic Alcohol (-C-OH)) |
C18 |
2.5 |
0.022715989 |
3.279666944 |
1904 |
43.2512435 |
MW (ID), log Kow (ID) Structural fragment (OD) - 1 out of 3 fragments (Aliphatic Alcohol (-C-OH)) |
C18' |
30 |
0.274081726 |
3.163459552 |
1457 |
399.3370747 |
MW (ID), log Kow (ID) Structural fragment (OD) - 1 out of 3 fragments (Aliphatic Alcohol (-C-OH)) |
C18'' |
30 |
0.275580459 |
3.041787319 |
1101 |
303.4140853 |
MW (ID), log Kow (ID) Structural fragment (OD) - 1 out of 3 fragments (Aliphatic Alcohol (-C-OH)) |
C18''' |
30 |
0.277103253 |
2.92556991 |
842.5 |
233.4594905 |
MW (ID), log Kow (ID) Structural fragment (OD) - 1 out of 3 fragments (Aliphatic Alcohol (-C-OH)) |
C20 |
1 |
0.00844867 |
3.821644518 |
6632 |
56.03158029 |
MW (ID), log Kow (ID) Structural fragment (OD) - 1 out of 3 fragments (Aliphatic Alcohol (-C-OH)) |
C20' |
1 |
0.008491376 |
3.705521613 |
5076 |
43.1022225 |
MW (ID), log Kow (ID) Structural fragment (OD) - 1 out of 3 fragments (Aliphatic Alcohol (-C-OH)) |
C20'' |
1 |
0.008534731 |
3.583765368 |
3835 |
32.7306922 |
MW (ID), log Kow (ID) Structural fragment (OD) - 1 out of 3 fragments (Aliphatic Alcohol (-C-OH)) |
C22 |
1 |
0.007894406 |
4.369215857 |
2.34E+04 |
184.7291097 |
MW (ID), log Kow (ID) Structural fragment (OD) - 1 out of 3 fragments (Aliphatic Alcohol (-C-OH)) |
C22' |
1 |
0.007931866 |
4.247482261 |
1.77E+04 |
140.235397 |
MW (ID), log Kow (ID) Structural fragment (OD) - 1 out of 3 fragments (Aliphatic Alcohol (-C-OH)) |
|
|
|
|
Koc= |
456.83 |
|
|
|
|
|
Log Koc= |
2.659753667 |
|
* Glycerol or DEA residues have not been considered for QSAR predictions
Koc prediction results
SMILES : CCCCCCCC(=O)N(CCO)CCO
CHEM : C8
MOL FOR: C12 H25 N1 O3
MOL WT : 231.34
--------------------------- KOCWIN v2.01 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):
1 N-CO-C (aliphatic carbon) ............ : -1.0277
2 Nitrogen to Carbon (aliphatic) (-N-C).. : -0.4255
2 Aliphatic Alcohol (-C-OH) ........... : -2.6358
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 : C10
MOL FOR: C14 H29 N1 O3
MOL WT : 259.39
--------------------------- KOCWIN v2.01 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):
1 N-CO-C (aliphatic carbon) ............ : -1.0277
2 Nitrogen to Carbon (aliphatic) (-N-C).. : -0.4255
2 Aliphatic Alcohol (-C-OH) ........... : -2.6358
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 : C12
MOL FOR: C16 H33 N1 O3
MOL WT : 287.45
--------------------------- KOCWIN v2.01 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):
1 N-CO-C (aliphatic carbon) ............ : -1.0277
2 Nitrogen to Carbon (aliphatic) (-N-C).. : -0.4255
2 Aliphatic Alcohol (-C-OH) ........... : -2.6358
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 : C14
MOL FOR: C18 H37 N1 O3
MOL WT : 315.50
--------------------------- KOCWIN v2.01 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):
1 N-CO-C (aliphatic carbon) ............ : -1.0277
2 Nitrogen to Carbon (aliphatic) (-N-C).. : -0.4255
2 Aliphatic Alcohol (-C-OH) ........... : -2.6358
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 : C16
MOL FOR: C20 H41 N1 O3
MOL WT : 343.55
--------------------------- KOCWIN v2.01 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):
1 N-CO-C (aliphatic carbon) ............ : -1.0277
2 Nitrogen to Carbon (aliphatic) (-N-C).. : -0.4255
2 Aliphatic Alcohol (-C-OH) ........... : -2.6358
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 : C18
MOL FOR: C22 H45 N1 O3
MOL WT : 371.61
--------------------------- KOCWIN v2.01 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):
1 N-CO-C (aliphatic carbon) ............ : -1.0277
2 Nitrogen to Carbon (aliphatic) (-N-C).. : -0.4255
2 Aliphatic Alcohol (-C-OH) ........... : -2.6358
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 : C18'
MOL FOR: C22 H43 N1 O3
MOL WT : 369.59
--------------------------- KOCWIN v2.01 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):
1 N-CO-C (aliphatic carbon) ............ : -1.0277
2 Nitrogen to Carbon (aliphatic) (-N-C).. : -0.4255
2 Aliphatic Alcohol (-C-OH) ........... : -2.6358
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 : C18''
MOL FOR: C22 H41 N1 O3
MOL WT : 367.58
--------------------------- KOCWIN v2.01 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):
1 N-CO-C (aliphatic carbon) ............ : -1.0277
2 Nitrogen to Carbon (aliphatic) (-N-C).. : -0.4255
2 Aliphatic Alcohol (-C-OH) ........... : -2.6358
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 <===========
SMILES : CCC=CCC=CCC=CCCCCCCCC(=O)N(CCO)CCO
CHEM : C18'''
MOL FOR: C22 H39 N1 O3
MOL WT : 365.56
--------------------------- KOCWIN v2.01 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):
1 N-CO-C (aliphatic carbon) ............ : -1.0277
2 Nitrogen to Carbon (aliphatic) (-N-C).. : -0.4255
2 Aliphatic Alcohol (-C-OH) ........... : -2.6358
Corrected Log Koc .................................. : 3.1609
Estimated Koc: 1448 L/kg <===========
Koc Estimate from Log Kow:
-------------------------
Log Kow (Kowwin estimate) ......................... : 5.19
Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 3.7958
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 .................................. : 2.9256
Estimated Koc: 842.5 L/kg <===========
SMILES : CCCCCCCCCCCCCCCCCCCC(=O)N(CCO)CCO
CHEM : C20
MOL FOR: C24 H49 N1 O3
MOL WT : 399.66
--------------------------- KOCWIN v2.01 Results ---------------------------
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index ........... : 13.757
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 7.7712
Fragment Correction(s):
1 N-CO-C (aliphatic carbon) ............ : -1.0277
2 Nitrogen to Carbon (aliphatic) (-N-C).. : -0.4255
2 Aliphatic Alcohol (-C-OH) ........... : -2.6358
Corrected Log Koc .................................. : 3.6822
Estimated Koc: 4810 L/kg <===========
Koc Estimate from Log Kow:
-------------------------
Log Kow (Kowwin estimate) ......................... : 6.81
Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 4.6919
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 .................................. : 3.8217
Estimated Koc: 6632 L/kg <===========
SMILES : CCCCCCCCCCC=CCCCCCCCC(=O)N(CCO)CCO
CHEM : C20'
MOL FOR: C24 H47 N1 O3
MOL WT : 397.65
--------------------------- KOCWIN v2.01 Results ---------------------------
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index ........... : 13.757
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 7.7712
Fragment Correction(s):
1 N-CO-C (aliphatic carbon) ............ : -1.0277
2 Nitrogen to Carbon (aliphatic) (-N-C).. : -0.4255
2 Aliphatic Alcohol (-C-OH) ........... : -2.6358
Corrected Log Koc .................................. : 3.6822
Estimated Koc: 4810 L/kg <===========
Koc Estimate from Log Kow:
-------------------------
Log Kow (Kowwin estimate) ......................... : 6.60
Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 4.5758
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 .................................. : 3.7055
Estimated Koc: 5076 L/kg <===========
SMILES : CCCCCCCC=CCC=CCCCCCCCC(=O)N(CCO)CCO
CHEM : C20''
MOL FOR: C24 H45 N1 O3
MOL WT : 395.63
--------------------------- KOCWIN v2.01 Results ---------------------------
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index ........... : 13.757
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 7.7712
Fragment Correction(s):
1 N-CO-C (aliphatic carbon) ............ : -1.0277
2 Nitrogen to Carbon (aliphatic) (-N-C).. : -0.4255
2 Aliphatic Alcohol (-C-OH) ........... : -2.6358
Corrected Log Koc .................................. : 3.6822
Estimated Koc: 4810 L/kg <===========
Koc Estimate from Log Kow:
-------------------------
Log Kow (Kowwin estimate) ......................... : 6.38
Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 4.4541
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 .................................. : 3.5838
Estimated Koc: 3835 L/kg <===========
SMILES : CCCCCCCCCCCCCCCCCCCCCC(=O)N(CCO)CCO
CHEM : C22
MOL FOR: C26 H53 N1 O3
MOL WT : 427.72
--------------------------- KOCWIN v2.01 Results ---------------------------
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index ........... : 14.757
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 8.2925
Fragment Correction(s):
1 N-CO-C (aliphatic carbon) ............ : -1.0277
2 Nitrogen to Carbon (aliphatic) (-N-C).. : -0.4255
2 Aliphatic Alcohol (-C-OH) ........... : -2.6358
Corrected Log Koc .................................. : 4.2035
Estimated Koc: 1.598e+004 L/kg <===========
Koc Estimate from Log Kow:
-------------------------
Log Kow (Kowwin estimate) ......................... : 7.80
Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 5.2395
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 .................................. : 4.3693
Estimated Koc: 2.34e+004 L/kg <===========
SMILES : CCCCCCCCC=CCCCCCCCCCCCC(=O)N(CCO)CCO
CHEM : C22'
MOL FOR: C26 H51 N1 O3
MOL WT : 425.70
--------------------------- KOCWIN v2.01 Results ---------------------------
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index ........... : 14.757
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 8.2925
Fragment Correction(s):
1 N-CO-C (aliphatic carbon) ............ : -1.0277
2 Nitrogen to Carbon (aliphatic) (-N-C).. : -0.4255
2 Aliphatic Alcohol (-C-OH) ........... : -2.6358
Corrected Log Koc .................................. : 4.2035
Estimated Koc: 1.598e+004 L/kg <===========
Koc Estimate from Log Kow:
-------------------------
Log Kow (Kowwin estimate) ......................... : 7.58
Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 5.1178
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 .................................. : 4.2476
Estimated Koc: 1.768e+004 L/kg <===========
Description of key information
Key value for chemical safety assessment
- Koc at 20 °C:
- 417
Additional information
The soil adsorption and desorption potential (Koc) of the test substance, C18-unsatd. DEA, was estimated using the Molecular Connectivity Index (MCI) and the Log Kow methods of the KOCWIN v 2.01 program (EPISuite v 4.11). Since the test substance is an UVCB, the Koc values were estimated for individual constituents using SMILES codes as the input parameter. Using the MCI and log Kow methods, the predicted Koc values for all the constituents were estimated to range from 10 to 1.598E+04 L/kg and 3.66 to 2.34E+04 L/kg respectively. The corresponding log Koc values ranged from 1 to 4.2 and 0.56 to 4.36 (US EPA, 2019). This indicates a negligible to moderate adsorption potential (US EPA, 2012). Since not all constituents meet the MW and structural fragment molecular descriptor domain criteria as defined in KOCWIN v 2.01 user guide of EPI Suite TM, the Koc predictions were considered to be less accurate. Given that the constituents are structurally very similar and vary only in the carbon chain length, a weighted average value, which considers the percentage of each constituent in the substance, was calculated to dampen the errors in predictions. The weighted average Koc (log Koc) values were calculated as 375.44 L/kg (log Koc=2.57) and 456.83 L/kg (log Koc= 2.65), using the MCI and log Kow methods respectively. Based on the above information, the test substance is expected to have a moderate adsorption potential (US EPA, 2012) to soil and sediment, leading to slow migration to ground water. Overall, the KOC predictions for the test substance using KOCWIN model of EPI Suite TM can be considered to be reliable with moderate confidence.
The average Koc value of 417 was retained for risk assessment purposes.
Furthermore, after discussion with ECHA in the frame of a Dossier Improvement Action Plan (DIAP), Koc testing according to OECD Guideline 106 is planned with the FAA category member C12 DEA in order to support the modelling results obtained with EPISuite across all DEA-FAA substances.
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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