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EC number: 9313296  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
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 Stability in organic solvents and identity of relevant degradation products
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 Stability: thermal, sunlight, metals
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 Additional physicochemical information
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 Endpoint summary
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 Ecotoxicological Summary
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Partition coefficient
Administrative data
Link to relevant study record(s)
 Endpoint:
 partition coefficient
 Type of information:
 experimental study
 Adequacy of study:
 key study
 Study period:
 November 25  November 27, 1996
 Reliability:
 1 (reliable without restriction)
 Rationale for reliability incl. deficiencies:
 guideline study
 Qualifier:
 according to
 Guideline:
 OECD Guideline 117 (Partition Coefficient (noctanol / water), HPLC Method)
 Deviations:
 not specified
 GLP compliance:
 yes
 Type of method:
 HPLC method
 Partition coefficient type:
 octanolwater
 Analytical method:
 highperformance liquid chromatography
 Key result
 Type:
 log Pow
 Partition coefficient:
 ca. 1.35  <= 4.84
 Temp.:
 20 °C
 pH:
 ca. 5.5
 Details on results:
 The mean log Pow values for test material in a total of six peaks in two runs were determined to be in the range  1.354.84. The detailed results are provided in a table in the attached MS word doc.
 Conclusions:
 Under the study conditions, the partition coefficient (log Pow) was determined to be in the range of 1.35 to 4.84. A weighted mean calculation (considering average peak area proportional to % of component) was applied to derive a calculated partition coefficient of 3.75.
 Executive summary:
A study was conducted to determine the partition coefficient of the test substance, C818 and C18unsatd. DEA (>83% active), using the HPLC method according to OECD Guideline 117, in compliance with GLP. Under the study conditions, the partition coefficient (log Pow) was determined to be in the range of 1.35 to 4.84 (Torp, 1996). A weighted mean calculation (considering average peak area proportional to % of component) was applied to derive a calculated partition coefficient of 3.75.
Referenceopen allclose all
The test substance was analysed at a concentration of 0.16 mg/mL. The test substance was completely soluble with the eluent at test concentration. UV responses were optimal at short wavelengths, and signals at 210 220 nm were recorded. Information is given that the test substance contains surfactants. Such components tend to absorb to the column material and elute late in the HPLCchromatogram. Surfactants are often detected as wide, poorly defined peaks. No such peaks were found on the elution profiles of the test material. A peak was detected with a retention time 36.9 min, corresponding to a log Pow of 4.84.
 Endpoint:
 partition coefficient
 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 wellknown and acknowledged tool. See below under ''attached background material section' for QPRF containing methodology and domain evaluation details.
 Qualifier:
 according to
 Guideline:
 other: REACH guidance on QSARs: Chapter R.6. QSARs and grouping of chemicals
 Principles of method if other than guideline:
 The partition coefficient (log Kow) value for the test substance were estimated using the group contributions methodology of Molinspiration (miLogP2.2  November 2005). Since the test substance is a UVCB, the log Kow values were predicted for the individual constituents using SMILES codes as the input parameter.
 Type of method:
 other: Group contributions
 Partition coefficient type:
 other: QSAR prediction
 Key result
 Type:
 log Pow
 Partition coefficient:
 ca. 1.86  ca. 6.91
 Remarks on result:
 other: predicted for the main constituents
 Remarks:
 Molinspiration (miLogP2.2)
 Key result
 Type:
 log Pow
 Partition coefficient:
 ca. 4.36
 Remarks on result:
 other: weighted average Log Kow
 Remarks:
 Molinspiration (miLogP2.2)
 Conclusions:
 Using the group contribution method, of molinspiration (miLogP 2.2), the weighted average partition coefficient (log Kow) value for test substance was predicted to be 4.36.
 Executive summary:
The partition coefficient (log Kow) value for the test substance, C818 and C18unsatd. DEA was predicted using the group contribution method, of Molinspiration (miLogP 2.2) program. Since the test substance is a UVCB, the log Kow values were predicted for the individual constituents using SMILES codes as the input parameter. Using the group contribution method, the log Kow values for the individual constituents of the test substance ranged from 1.86 to 6.91. All constituents meet the molecular weight and log Kow descriptor domain criteria. 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 the constituent in the substance, was considered to dampen the errors in predictions (if any). Therefore, the weighted average log Kow value was calculated as 4.36. Overall, considering either the individual log Kow predictions for the constituents or the weighted average values, the test substance is expected to be less hydrophobic with a good absorption and low accumulation potential. Therefore, the log Kow predictions for the test substance using Molinspiration (miLogP 2.2), can be considered to be reliable with moderate confidence.
Predicted value:
Using the group contribution method of molinspiration model, the partition coefficient (log Kow) values for the different constituents were predicted as follows:
Table 1: Log Kow predictions: Group contribution method
Constituents/Carbon chain length*  Mean/adjusted conc  Mole fraction Xi = (mi/Mi)/∑ (mi/Mi)  Log Kow  Log Kow * xi 
C8  6  0.06905  1.86  0.1284 
C10  6  0.06158  2.87  0.1767 
C12  53.5  0.49548  3.88  1.9225 
C14  19  0.16032  4.89  0.7840 
C16  9  0.06974  5.9  0.4115 
C18  8  0.05731  6.91  0.3960 
C18'  10  0.07203  6.42  0.4624 
C18''  2  0.01448  5.7  0.0826 


 Log Kow =  4.36 
*Glycerol or DEA residues have not been considered for the QSAR prediction
 Endpoint:
 partition coefficient
 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 wellknown and acknowledged tool. See below under ''attached background material section' for QPRF containing methodology and domain evaluation details.
 Qualifier:
 according to
 Guideline:
 other: REACH guidance on QSARs: Chapter R.6. QSARs and grouping of chemicals
 Principles of method if other than guideline:
 The partition coefficient (log Kow) value for the test substance were estimated using the KOWWIN v.1.68. program in EPI SuiteTM v4.11. Since the test substance is a UVCB, the log Kow values were predicted for the individual constituents using SMILES codes as the input parameter.
 Type of method:
 other: Fragment constant method
 Partition coefficient type:
 other: QSAR prediction
 Key result
 Type:
 log Pow
 Partition coefficient:
 ca. 0.92  ca. 5.83
 Remarks on result:
 other: predicted for the main constituents
 Remarks:
 KOWWIN v.1.68. EPI SuiteTM v4.11
 Key result
 Type:
 log Pow
 Partition coefficient:
 ca. 3.39
 Remarks on result:
 other: weighted average Log Kow
 Remarks:
 KOWWIN v.1.68. EPI SuiteTM v4.11
 Conclusions:
 Using the fragment constant method, of KOWWIN V.1.68 program of EPI SuiteTM, the weighted average partition coefficient (log Kow) value for test substance was predicted to be 3.39.
 Executive summary:
The partition coefficient (log Kow) value for the test substance, C818 and C18unsatd. DEA was predicted using the fragment constant method, of KOWWIN V.1.68 program. Since the test substance is a UVCB, the log Kow values were predicted for the individual constituents using SMILES codes as the input parameter. Using the fragment constant method, the log Kow values for the individual constituents of the test substance ranged from 0.92 to 5.83. All constituents meet the molecular weight and structural fragment descriptor domain criteria, except for one of the constituent which exceed the maximum number of instances of fragment. 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 the constituent in the substance, was considered to dampen the errors in predictions (if any). Therefore, the weighted average log Kow value was calculated as 3.39. Overall, considering either the individual log Kow predictions for the constituents or the weighted average values, the test substance is expected to be less hydrophobic with a good absorption and low accumulation potential. Therefore, the log Kow predictions for the test substance using KOWWIN v1.69 can be considered to be reliable with moderate confidence.
Predicted value:
The predicted log Kow values for the different constituents using the fragment constant method were as follows:
Table 2: Log Kow predictions: Fragment constantmethod
Constituents/Carbon chain length*  Mean/adjusted conc  Mole fraction Xi = (mi/Mi)/∑ (mi/Mi)  Log Kow  Log Kow * xi  Domain evaluation 
C8  6  0.06905  0.92  0.063522361  MW (ID), Structural fragments (ID) 
C10  6  0.06158  1.9  0.117001091  MW (ID), Structural fragments (ID) 
C12  53.5  0.49548  2.89  1.431949162  MW (ID), Structural fragments (ID) 
C14  19  0.16032  3.87  0.620445287  MW (ID), Structural fragments (ID) 
C16  9  0.06974  4.85  0.338245933  MW (ID), Structural fragments (ID) 
C18  8  0.05731  5.83  0.334125358  MW (ID), Structural fragment (OD)  1 out of 5 fragments (aliphatic carbon (CH2), exceeds by 2 instances) 
C18'  10  0.07203  5.62  0.404812945  MW (ID), Structural fragments (ID) 
C18''  2  0.01448  5.4  0.078218624  MW (ID), Structural fragments (ID) 
Log Kow=  3.39 

*Glycerol or DEA residues have not been considered for the QSAR prediction
Log Kow prediction results:
Log Kow(version 1.69 estimate): 0.92
SMILES : CCCCCCCC(=O)N(CCO)CCO
CHEM :
MOL FOR: C12 H25 N1 O3
MOL WT : 231.34
++++
TYPE  NUM  LOGKOW FRAGMENT DESCRIPTION  COEFF  VALUE
++++
Frag  1  CH3 [aliphatic carbon]  0.5473  0.5473
Frag  10  CH2 [aliphatic carbon]  0.4911  4.9110
Frag  2  OH [hydroxy, aliphatic attach] 1.4086  2.8172
Frag  1  N< [aliphatic attach] 1.8323  1.8323
Frag  1  C(=O)N [aliphatic attach] 0.5236  0.5236
Factor 1  Multialcohol correction  0.4064  0.4064
Const   Equation Constant   0.2290
++++
Log Kow = 0.9206
Log Kow(version 1.69 estimate): 1.90
SMILES : CCCCCCCCCC(=O)N(CCO)CCO
CHEM :
MOL FOR: C14 H29 N1 O3
MOL WT : 259.39
++++
TYPE  NUM  LOGKOW FRAGMENT DESCRIPTION  COEFF  VALUE
++++
Frag  1  CH3 [aliphatic carbon]  0.5473  0.5473
Frag  12  CH2 [aliphatic carbon]  0.4911  5.8932
Frag  2  OH [hydroxy, aliphatic attach] 1.4086  2.8172
Frag  1  N< [aliphatic attach] 1.8323  1.8323
Frag  1  C(=O)N [aliphatic attach] 0.5236  0.5236
Factor 1  Multialcohol correction  0.4064  0.4064
Const   Equation Constant   0.2290
++++
Log Kow = 1.9028
Log Kow(version 1.69 estimate): 2.89
SMILES : CCCCCCCCCCCC(=O)N(CCO)CCO
CHEM :
MOL FOR: C16 H33 N1 O3
MOL WT : 287.45
++++
TYPE  NUM  LOGKOW FRAGMENT DESCRIPTION  COEFF  VALUE
++++
Frag  1  CH3 [aliphatic carbon]  0.5473  0.5473
Frag  14  CH2 [aliphatic carbon]  0.4911  6.8754
Frag  2  OH [hydroxy, aliphatic attach] 1.4086  2.8172
Frag  1  N< [aliphatic attach] 1.8323  1.8323
Frag  1  C(=O)N [aliphatic attach] 0.5236  0.5236
Factor 1  Multialcohol correction  0.4064  0.4064
Const   Equation Constant   0.2290
++++
Log Kow = 2.8850
Log Kow(version 1.69 estimate): 3.87
SMILES : CCCCCCCCCCCCCC(=O)N(CCO)CCO
CHEM :
MOL FOR: C18 H37 N1 O3
MOL WT : 315.50
++++
TYPE  NUM  LOGKOW FRAGMENT DESCRIPTION  COEFF  VALUE
++++
Frag  1  CH3 [aliphatic carbon]  0.5473  0.5473
Frag  16  CH2 [aliphatic carbon]  0.4911  7.8576
Frag  2  OH [hydroxy, aliphatic attach] 1.4086  2.8172
Frag  1  N< [aliphatic attach] 1.8323  1.8323
Frag  1  C(=O)N [aliphatic attach] 0.5236  0.5236
Factor 1  Multialcohol correction  0.4064  0.4064
Const   Equation Constant   0.2290
++++
Log Kow = 3.8672
Log Kow(version 1.69 estimate): 4.85
SMILES : CCCCCCCCCCCCCCCC(=O)N(CCO)CCO
CHEM :
MOL FOR: C20 H41 N1 O3
MOL WT : 343.55
++++
TYPE  NUM  LOGKOW FRAGMENT DESCRIPTION  COEFF  VALUE
++++
Frag  1  CH3 [aliphatic carbon]  0.5473  0.5473
Frag  18  CH2 [aliphatic carbon]  0.4911  8.8398
Frag  2  OH [hydroxy, aliphatic attach] 1.4086  2.8172
Frag  1  N< [aliphatic attach] 1.8323  1.8323
Frag  1  C(=O)N [aliphatic attach] 0.5236  0.5236
Factor 1  Multialcohol correction  0.4064  0.4064
Const   Equation Constant   0.2290
++++
Log Kow = 4.8494
Log Kow(version 1.69 estimate): 5.83
SMILES : CCCCCCCCCCCCCCCCCC(=O)N(CCO)CCO
CHEM :
MOL FOR: C22 H45 N1 O3
MOL WT : 371.61
++++
TYPE  NUM  LOGKOW FRAGMENT DESCRIPTION  COEFF  VALUE
++++
Frag  1  CH3 [aliphatic carbon]  0.5473  0.5473
Frag  20  CH2 [aliphatic carbon]  0.4911  9.8220
Frag  2  OH [hydroxy, aliphatic attach] 1.4086  2.8172
Frag  1  N< [aliphatic attach] 1.8323  1.8323
Frag  1  C(=O)N [aliphatic attach] 0.5236  0.5236
Factor 1  Multialcohol correction  0.4064  0.4064
Const   Equation Constant   0.2290
++++
Log Kow = 5.8316
Log Kow(version 1.69 estimate): 5.62
SMILES : CCCCCCCCC=CCCCCCCCC(=O)N(CCO)CCO
CHEM :
MOL FOR: C22 H43 N1 O3
MOL WT : 369.59
++++
TYPE  NUM  LOGKOW FRAGMENT DESCRIPTION  COEFF  VALUE
++++
Frag  1  CH3 [aliphatic carbon]  0.5473  0.5473
Frag  18  CH2 [aliphatic carbon]  0.4911  8.8398
Frag  2  =CH or =C< [olefinc carbon]  0.3836  0.7672
Frag  2  OH [hydroxy, aliphatic attach] 1.4086  2.8172
Frag  1  N< [aliphatic attach] 1.8323  1.8323
Frag  1  C(=O)N [aliphatic attach] 0.5236  0.5236
Factor 1  Multialcohol correction  0.4064  0.4064
Const   Equation Constant   0.2290
++++
Log Kow = 5.6166
Log Kow(version 1.69 estimate): 5.40
SMILES : CCCCCC=CCC=CCCCCCCCC(=O)N(CCO)CCO
CHEM :
MOL FOR: C22 H41 N1 O3
MOL WT : 367.58
++++
TYPE  NUM  LOGKOW FRAGMENT DESCRIPTION  COEFF  VALUE
++++
Frag  1  CH3 [aliphatic carbon]  0.5473  0.5473
Frag  16  CH2 [aliphatic carbon]  0.4911  7.8576
Frag  4  =CH or =C< [olefinc carbon]  0.3836  1.5344
Frag  2  OH [hydroxy, aliphatic attach] 1.4086  2.8172
Frag  1  N< [aliphatic attach] 1.8323  1.8323
Frag  1  C(=O)N [aliphatic attach] 0.5236  0.5236
Factor 1  Multialcohol correction  0.4064  0.4064
Const   Equation Constant   0.2290
++++
Log Kow = 5.4016
 Endpoint:
 partition coefficient
 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 wellknown and acknowledged tool. See below under ''attached background material section" for QPRF containing methodology and domain evaluation details.
 Qualifier:
 according to
 Guideline:
 other: REACH guidance on QSARs: Chapter R.6. QSARs and grouping of chemicals
 Principles of method if other than guideline:
 The partition coefficient (log Kow) value for the test substance were estimated using the efficient partition algorithm (EPA) and associative neural network (ASNN) method of the ALOGPS v.2.1 program from the virtual computational chemistry laboratory. Since the test substance is a UVCB, the log Kow values were predicted for the individual constituents using SMILES codes as the input parameter.
 Type of method:
 other: Efficient Partition Algorithm (EPA) and Associative Neural Network (ASNN)
 Partition coefficient type:
 other: QSAR
 Key result
 Type:
 log Pow
 Partition coefficient:
 ca. 1.47  ca. 6.49
 Remarks on result:
 other: predicted for the main constituents
 Remarks:
 (ALOGPS v.2.1)
 Key result
 Type:
 log Pow
 Partition coefficient:
 ca. 4.13
 Remarks on result:
 other: weighted average Log Kow
 Remarks:
 (ALOGPS v.2.1)
 Conclusions:
 Using the efficient partition algorithm and associative neural networks based regression equations from ALOGPS V.2.1, the weighted average Partition coefficient (log Kow) value for test substance was predicted to be 4.13.
 Executive summary:
The partition coefficient (log Kow) value for the test substance, C818 and C18unsatd. DEA was predicted using the EPA and ASNN based regression equations from ALOGPS V.2.1. Since the test substance is a UVCB, the log Kow values were predicted for the individual constituents using SMILES codes as the input parameter. Using the EPA and ASNNbased regression equations, the log Kow values for the individual constituents of the test substance ranged from 1.47 to 6.49. All constituents meet the Eindices, molecular weight and number of nonhydrogen atoms descriptor domain criteria. Further, 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 the constituent in the substance, was considered to dampen the errors in predictions (if any). Therefore, the weighted average log Kow value was calculated as 4.13. Overall, considering either the individual log Kow predictions for the constituents or the weighted average values, the test substance is expected to be less hydrophobic with a good absorption and low accumulation potential. Therefore, the log Kow predictions for the test substance using ALOGPS v.2.1 can be considered to be reliable with moderate confidence.
Predicted value:
The predicted partition coefficient (log Kow) values for the different constituents using the Efficient Partition Algorith (EPA) and Associative Neural Networks (ASNN) method were as follows:
Table 1: Log Kow predictions: EPA and ASNN based method
Constituents/Carbon chainlength*  Mean/adjusted conc  Mole fraction Xi = (mi/Mi)/∑ (mi/Mi)  Log Kow  Log Kow * xi 
C8  6  0.06905  1.47  0.1015 
C10  6  0.06158  2.66  0.1638 
C12  53.5  0.49548  3.67  1.8184 
C14  19  0.16032  4.7  0.7535 
C16  9  0.06974  5.64  0.3933 
C18  8  0.05731  6.49  0.3720 
C18'  10  0.07203  6.19  0.4459 
C18''  2  0.01448  5.61  0.0813 


 Log Kow =  4.13 
*Glycerol or DEA residues have not been considered for the QSAR prediction
Description of key information
The partition coefficient was determined based on OECD Guideline 117 (HPLC Method) (Torp, 1996).
Weighted average partition coefficient values for the substance were also modelled using the fragment constant method of the KOWWIN V.1.68 program of EPI Suite, the group contribution method of Molinspiration (miLogP 2.2) and the efficient partition algorithm and associative neural networkbased regression equations from ALOGPS V.2.1.
Key value for chemical safety assessment
 Log Kow (Log Pow):
 3.75
 at the temperature of:
 20 °C
Additional information
Using the fragment constant method of the KOWWIN V.1.68 program of EPI Suite, the weighted average partition coefficient (log Kow) value for test substance was predicted to be 3.39.
According to the group contribution method of Molinspiration (miLogP 2.2), the weighted average log Kow was 4.36.
According to the efficient partition algorithm and associative neural networkbased regression equations from ALOGPS V.2.1, the weighted average log Kow was 4.13.
The measured log Kow was retained as key value for risk assessment purposes.
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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