Registration Dossier
Use of this information is subject to copyright laws and may require the permission of the owner of the information, as described in the ECHA Legal Notice.
EC number: 500-195-7 | CAS number: 68131-39-5 1 - 2.5 moles ethoxylated
Adsorption / desorption
Administrative data
- Endpoint:
- adsorption / desorption
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Scientifically acceptable calculation
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
Data source
Reference
- Reference Type:
- other: Software documentation
- Title:
- Unnamed
- Year:
- 2 009
Materials and methods
Test guideline
- Guideline:
- other: REACH guidance on QSARs R.6, May/July 2008
- GLP compliance:
- no
Test material
Reference
- Name:
- Unnamed
- Type:
- Constituent
- Details on test material:
- - Smiles notation (if other than submission substance): CCCCCCCCCCCCO, CCCCCCCCCCCCOCCOCCO, OCCCCCCCCCCCCC, OCCOCCOCCCCCCCCCCCCC, CCCCCCCCCCCCCCO, CCCCCCCCCCCCCCOCCOCCO, CCCCCCCCCCCCCCCO, CCCCCCCCCCCCCCCOCCOCCO; different SMILES refer to the consituents of the substance
- log Kow values calculated by KOWWIN 1.67 were used for Koc-model (KOCWIN v 2.0)
- Radiolabelling:
- no
Study design
Batch equilibrium or other method
- Analytical monitoring:
- no
- Computational methods:
- - Adsorption coefficient per organic carbon (Koc): 816.9 -7064 L/kg
Results and discussion
Adsorption coefficientopen allclose all
- Type:
- Koc
- Remarks:
- for 1-dodecanol
- Value:
- 2 245
- Remarks on result:
- other: value determined by using KOCWIN v 2.0
- Type:
- Koc
- Remarks:
- for AE12 EO2
- Value:
- 464.2
- Remarks on result:
- other: value determined by using KOCWIN v 2.0
- Type:
- Koc
- Remarks:
- 1-tridecanol
- Value:
- 2 649
- Remarks on result:
- other: value determined by using KOCWIN v. 2.0
- Type:
- Koc
- Remarks:
- for AE13 EO2
- Value:
- 866.4
- Remarks on result:
- other: value determined by using KOCWIN v. 2.0
- Type:
- Koc
- Remarks:
- for 1-tetradecanol
- Value:
- 7 064
- Remarks on result:
- other: value determined by using KOCWIN v 2.0
- Type:
- Koc
- Remarks:
- for AE14 EO2
- Value:
- 1 617
- Remarks on result:
- other: value determined by using KOCWIN v 2.0
- Type:
- Koc
- Remarks:
- for 1-pentadecanol
- Value:
- 9 230
- Remarks on result:
- other: value determined by using KOCWIN v. 2.0
- Type:
- Koc
- Remarks:
- for AE15 EO2
- Value:
- 3 018
- Remarks on result:
- other: value determined by using KOCWIN v. 2.0
Any other information on results incl. tables
Results of the calculations performed for constituents of the substance:
1) 1 -Dodecanol
SMILES : CCCCCCCCCCCCO
CHEM :
MOL FOR: C12 H26 O1
MOL WT : 186.34
-------------------------------------
Experimental Database Structure Match:
Name : 1-Dodecanol
CAS Num : 000112-53-8
Exp LogKoc: 3.52
Exp Ref : SRC (1991); Meylan et al (1992)
--------------------------- KOCWIN v2.00 Results ---------------------------
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index ........... : 6.414
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 3.9435
Fragment Correction(s):
1 Aliphatic Alcohol (-C-OH) ........... : -1.3179
Corrected Log Koc .................................. : 2.6256
Estimated Koc: 422.3 L/kg <===========
Koc Estimate from Log Kow:
-------------------------
Log Kow (experimental DB) ......................... : 5.13
Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 3.7627
Fragment Correction(s):
1 Aliphatic Alcohol (-C-OH) ........... : -0.4114
Corrected Log Koc ..................................: 3.3512
Estimated Koc: 2245 L/kg <===========
2) AE12 EO2
SMILES : CCCCCCCCCCCCOCCOCCO
CHEM :
MOL FOR: C16 H34 O3
MOL WT : 274.45
--------------------------- KOCWIN v2.00 Results ---------------------------
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index ........... : 9.414
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 5.5074
Fragment Correction(s):
1 Aliphatic Alcohol (-C-OH) ........... : -1.3179
2 Ether, aliphatic (-C-O-C-) .......... : -1.7432
Corrected Log Koc .................................. : 2.4463
Estimated Koc: 279.5 L/kg <===========
Koc Estimate from Log Kow:
-------------------------
Log Kow (Kowwin estimate) ......................... : 4.22
Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 3.2593
Fragment Correction(s):
1 Aliphatic Alcohol (-C-OH) ........... : -0.4114
2 Ether, aliphatic (-C-O-C-) .......... : -0.1812
Corrected Log Koc ..................................: 2.6667
Estimated Koc: 464.2 L/kg <===========
------------------------------------------------------------------------------
3) 1-tridecanol
KOCWIN Program (v2.00) Results:
==============================
SMILES : OCCCCCCCCCCCCC
CHEM : 1-Tridecanol
MOL FOR: C13 H28 O1
MOL WT : 200.37
--------------------------- KOCWIN v2.00 Results ---------------------------
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index ........... : 6.914
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 4.2042
Fragment Correction(s):
1 Aliphatic Alcohol (-C-OH) ........... : -1.3179
Corrected Log Koc .................................. : 2.8863
Estimated Koc: 769.6 L/kg <===========
Koc Estimate from Log Kow:
-------------------------
Log Kow (Kowwin estimate) ......................... : 5.26
Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 3.8346
Fragment Correction(s):
1 Aliphatic Alcohol (-C-OH) ........... : -0.4114
Corrected Log Koc .................................. : 3.4231
Estimated Koc: 2649 L/kg <===========
4) AE13 EO2
SMILES : OCCOCCOCCCCCCCCCCCCC
CHEM :
MOL FOR: C17 H36 O3
MOL WT : 288.47
--------------------------- KOCWIN v2.00 Results ---------------------------
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index ........... : 9.914
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 5.7681
Fragment Correction(s):
1 Aliphatic Alcohol (-C-OH) ........... : -1.3179
2 Ether, aliphatic (-C-O-C-) .......... : -1.7432
Corrected Log Koc .................................. : 2.7070
Estimated Koc: 509.3 L/kg <===========
Koc Estimate from Log Kow:
-------------------------
Log Kow (Kowwin estimate) ......................... : 4.71
Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 3.5303
Fragment Correction(s):
1 Aliphatic Alcohol (-C-OH) ........... : -0.4114
2 Ether, aliphatic (-C-O-C-) .......... : -0.1812
Corrected Log Koc .................................. : 2.9377
Estimated Koc: 866.4 L/kg <===========
5) tetradecanol
SMILES : CCCCCCCCCCCCCCO
CHEM :
MOL FOR: C14 H30 O1
MOL WT : 214.39
--------------------------- KOCWIN v2.00 Results ---------------------------
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index ........... : 7.414
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 4.4648
Fragment Correction(s):
1 Aliphatic Alcohol (-C-OH) ........... : -1.3179
Corrected Log Koc ..................................: 3.1469
Estimated Koc: 1403 L/kg <===========
Koc Estimate from Log Kow:
-------------------------
Log Kow (experimental DB) ......................... : 6.03
Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 4.2605
Fragment Correction(s):
1 Aliphatic Alcohol (-C-OH) ........... : -0.4114
Corrected Log Koc ..................................: 3.8490
Estimated Koc: 7064 L/kg <===========
6) AE 14 EO2
SMILES : CCCCCCCCCCCCCCOCCOCCO
CHEM :
MOL FOR: C18 H38 O3
MOL WT : 302.50
--------------------------- KOCWIN v2.00 Results ---------------------------
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index ........... : 10.414
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 6.0287
Fragment Correction(s):
1 Aliphatic Alcohol (-C-OH) ........... : -1.3179
2 Ether, aliphatic (-C-O-C-) .......... : -1.7432
Corrected Log Koc ..................................: 2.9676
Estimated Koc: 928.2 L/kg <===========
Koc Estimate from Log Kow:
-------------------------
Log Kow (Kowwin estimate) ......................... : 5.20
Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 3.8014
Fragment Correction(s):
1 Aliphatic Alcohol (-C-OH) ........... : -0.4114
2 Ether, aliphatic (-C-O-C-) .......... : -0.1812
Corrected Log Koc ..................................: 3.2087
Estimated Koc: 1617 L/kg <===========
7) 1-pentadecanol
SMILES : CCCCCCCCCCCCCCCO
CHEM :
MOL FOR: C15 H32 O1
MOL WT : 228.42
--------------------------- KOCWIN v2.00 Results ---------------------------
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index ........... : 7.914
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 4.7255
Fragment Correction(s):
1 Aliphatic Alcohol (-C-OH) ........... : -1.3179
Corrected Log Koc .................................. : 3.4076
Estimated Koc: 2556 L/kg <===========
Koc Estimate from Log Kow:
-------------------------
Log Kow (Kowwin estimate) ......................... : 6.24
Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 4.3766
Fragment Correction(s):
1 Aliphatic Alcohol (-C-OH) ........... : -0.4114
Corrected Log Koc .................................. : 3.9652
Estimated Koc: 9230 L/kg <===========
8) AE 15 EO2
SMILES : CCCCCCCCCCCCCCCOCCOCCO
CHEM :
MOL FOR: C19 H40 O3
MOL WT : 316.53
--------------------------- KOCWIN v2.00 Results ---------------------------
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index ........... : 10.914
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 6.2894
Fragment Correction(s):
1 Aliphatic Alcohol (-C-OH) ........... : -1.3179
2 Ether, aliphatic (-C-O-C-) .......... : -1.7432
Corrected Log Koc .................................. : 3.2283
Estimated Koc: 1691 L/kg <===========
Koc Estimate from Log Kow:
-------------------------
Log Kow (Kowwin estimate) ......................... : 5.69
Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 4.0724
Fragment Correction(s):
1 Aliphatic Alcohol (-C-OH) ........... : -0.4114
2 Ether, aliphatic (-C-O-C-) .......... : -0.1812
Corrected Log Koc .................................. : 3.4798
Estimated Koc: 3018 L/kg <===========
Applicant's summary and conclusion
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.
Route: .live1