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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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.
Diss Factsheets
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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, other
- Type of information:
- (Q)SAR
- Remarks:
- KOCWIN v2.00
- 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:
- Modeling report of KOCWIN v2.00, a model contained within EPI-Suite version 4.11, a reliable QSAR model.
- Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- Parameter estimation by QSAR, using KOCWIN v 2.00, a model within EPI Suite version 4.11, from the U.S. Environmental Protection Agency (EPA), a validated QSAR program which is part of the OECD (Q)SAR Toolbox.
- GLP compliance:
- no
- Remarks:
- Not applicable
- Type of method:
- other: (Q)SAR prediction
- Media:
- other: all
- Specific details on test material used for the study:
- No actiual test material was used.
- Key result
- Type:
- Koc
- Remarks:
- Estimate
- Value:
- 252 000 L/kg
- Remarks on result:
- other:
- Remarks:
- : KOC Estimate/Estimated using the “KOC Estimate from MCI” module within KOCWIN v 2.00 from EPI Suite
- Type:
- Koc
- Remarks:
- Koc Estimate
- Value:
- 634 000 L/kg
- Remarks on result:
- other:
- Remarks:
- KOC Estimate/Estimated using the “KOC Estimate from log Kow” module within KOCWIN v 2.00 from EPI Suite based on Kowwin estimated log Kow=9.39
- Type:
- log Koc
- Remarks:
- Estimate
- Value:
- 5.401 dimensionless
- Remarks on result:
- other:
- Remarks:
- log KOC Estimate/Estimated using the “KOC Estimate from MCI” module within KOCWIN v 2.00 from EPI Suite
- Type:
- log Koc
- Remarks:
- Estimate
- Value:
- 5.802 dimensionless
- Remarks on result:
- other:
- Remarks:
- log KOC Estimate/Estimated using the “KOC Estimate from log Kow” module within KOCWIN v 2.00 from EPI Suite
- Validity criteria fulfilled:
- yes
- Remarks:
- Validated QSAR, part of the OECD (Q)SAR Toolbox
- Conclusions:
- The adsorption/desorption coefficient (Koc) of the substance was estimated to be 252,000 L/kg (log Koc = 5.4014), as predicted by the “Koc Estimate from Molecular Connectivity Index (MCI)” module. This estimate is similar to the estimated Koc of 634,000 L/kg (log Koc = 5.802), as predicted by the “Koc Estimate from Log Kow” module using a log Kow of 9.39 estimated from the KOWWIN program. The “Koc Estimate from MCI” was selected as the key value, since it was based on the molecular connectivity index rather than a model estimated log Kow, in the absence of an experimentally determined log Kow. The key predicted Koc value indicates that the substance exhibits high sorption onto soil and sediment.
Reference
KOCWIN Program (v2.00) Results:
==============================
SMILES : O=C(NCCCCCCCCCCCCCCCCCC)c(ccc(c1)C(=O)OC)c1
CHEM : Benzoic acid, 4- (octadecylamino)carbonyl -, methyl ester
MOL FOR: C27 H45 N1 O3
MOL WT : 431.66
---------------------------
Any other information on results incl. tables
KOCWIN Program (v2.00) Results:
==============================
SMILES : O=C(NCCCCCCCCCCCCCCCCCC)c(ccc(c1)C(=O)OC)c1
CHEM : Benzoic acid, 4- (octadecylamino)carbonyl -, methyl ester
MOL FOR: C27 H45 N1 O3
MOL WT : 431.66
--------------------------- KOCWIN v2.00 Results ---------------------------
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index ........... : 15.185
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 8.5158
Fragment Correction(s):
1 Nitrogen to Carbon (aliphatic) (-N-C).. : -0.2127
1 Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -1.2970
1 Misc (C=O) Group (aliphatic attach).... : -1.6047
Corrected Log Koc .................................. : 5.4014
Estimated Koc: 2.52e+005 L/kg <===========
Koc Estimate from Log Kow:
-------------------------
Log Kow (Kowwin estimate) ......................... : 9.39
Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 6.1190
Fragment Correction(s):
1 Nitrogen to Carbon (aliphatic) (-N-C).. : -0.0218
1 Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -0.0656
1 Misc (C=O) Group (aliphatic attach).... : -0.2293
Corrected Log Koc .................................. : 5.8023
Estimated Koc: 6.343e+005 L/kg <===========
Description of key information
The adsorption/desorption coefficient (Koc) of the substance is estimated to be 252,000 L/kg, or log Koc of 5.4014 based upon the molecular connectivity index method. This indicates that the substance exhibits high sorption onto soil and sediment
Key value for chemical safety assessment
- Koc at 20 °C:
- 252 000
Additional information
Estimates of the adsorption coefficient were obtained from KOCWIN v2.00, a model within EPI Suite v4.11, from the U.S. Environmental Protection Agency (EPA), a validated QSAR program which is part of the OECD (Q)SAR Toolbox. The adsorption/desorption coefficient (Koc) of the substance was estimated to be 252,000 L/kg (log Koc = 5.4014), as predicted by the “Koc Estimate from Molecular Connectivity Index (MCI)” module. This estimate is similar to the estimated Koc of 634,000 L/kg (log Koc = 5.802), as predicted by the “Koc Estimate from Log Kow” module using a log Kow of 9.39 estimated from the KOWWIN program. The “Koc Estimate from MCI” was selected as the key value, since it was based on the molecular connectivity index rather than an estimated log Kow, in the absence of an experimentally determined log Kow. The key predicted Koc value indicates that the substance exhibits high sorption onto soil and sediment.
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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