Registration Dossier
Registration Dossier
Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.
The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.
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: 208-867-9 | CAS number: 544-31-0
Adsorption / desorption
Administrative data
Link to relevant study record(s)
- Endpoint:
- adsorption / desorption, other
- Remarks:
- estimated
- Type of information:
- calculation (if not (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
- 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 adsorption coefficient (Koc) was calculated based on the experimental Kow value for the test substance using KOCWIN v 2.00 program.
- Type of method:
- other: QSAR
- Computational methods:
- The adsorption coefficient (Koc) was calculated based on the experimental Kow value for the test substance using KOCWIN v 2.00 program.
- Key result
- Phase system:
- other: Estimated Koc
- Type:
- other: Estimated Koc
- Value:
- 494.9 L/kg
- Validity criteria fulfilled:
- not applicable
- Conclusions:
- Under the study conditions, the estimated Koc of the test substance was 494.9 L/kg.
- Executive summary:
A study was conducted to determine the adsorption coefficient (Koc) of the test substance based on Kow experimental data using the KOCWIN v 2.00 program (EPI SUITE v 4.1). Under the study conditions, the estimated Koc was 494.9 L/kg (US EPA, 2014).
Reference
RESULT DETAILS:
Koc (with Experimental Kow 3.989)
Koc (with Experimental Kow 3.989)
SMILES : CCCCCCCCCCCCCCCC(=O)NCCO
CHEM :
MOL FOR: C18 H37 N1 O2
MOL WT : 299.50
--------------------------- KOCWIN v2.00 Results ---------------------------
Koc Estimate from Log Kow:
Log Kow (User entered): 3.99
Non-Corrected Log Koc (0.55313 logKow + 0.9251): 3.1315
Fragment Correction(s):
1 N-CO-C (aliphatic carbon): -0.0038
1 Nitrogen to Carbon (aliphatic) (-N-C): -0.0218
1 Aliphatic Alcohol (-C-OH): -0.4114
Corrected Log Koc: 2.6945
Estimated Koc: 494.9 L/kg
Description of key information
Key value for chemical safety assessment
- Koc at 20 °C:
- 494.9
Additional information
A study was conducted to determine the adsorption coefficient (Koc) of the test substance based on Kow experimental data using the KOCWIN v 2.00 program (EPI SUITE v 4.1). Under the study conditions, the estimated Koc was 494.9 L/kg (US EPA, 2014).
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.
