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Diss Factsheets
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EC number: 945-069-6 | 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
- Remarks:
- other: QSAR
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- March 2018
- 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:
- 1. SOFTWARE
KOCWIN v 2.00 (EPI Suite v 4.10).
2. MODEL (incl. version number)
KOCWIN v 2.00 (EPI Suite v 4.10).
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
O=C(OCCCCCCC)CCCCCCCC(=O)OCCCCCCC
CHEM :
MOL FOR: C23 H44 O4
MOL WT : 384.60
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached QMRF
5. APPLICABILITY DOMAIN
See attached QMRF: the calculated logKow of the structure modelled (8.75) falls within the ranges of the training set of the model, for comparison reasons only the MCI calculation is included.
6. ADEQUACY OF THE RESULT
Result represents the value for a representative structure of the UVCB.
The result is not used for risk assessment - Qualifier:
- no guideline available
- Principles of method if other than guideline:
- Based on the Guidance document (Chapter R.7a, 2012), a calculation of the Koc was conducted using the EPIWIN model KOCWIN (US EPA, 2012) .
- Specific details on test material used for the study:
- a representative structure was modelled
- Type:
- log Koc
- Value:
- 4.8
- Conclusions:
- The logKoc as calculated is 4.8
- Endpoint:
- adsorption / desorption: screening
- Remarks:
- other: QSAR
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- March 2018
- 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:
- 1. SOFTWARE
KOCWIN v 2.00 (EPI Suite v 4.10).
2. MODEL (incl. version number)
KOCWIN v 2.00 (EPI Suite v 4.10).
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CAS Number: 103-24-2
SMILES : O=C(OCC(CCCC)CC)CCCCCCCC(=O)OCC(CCCC)CC
CHEM : Nonanedioic acid, bis(2-ethylhexyl) ester
MOL FOR: C25 H48 O4
MOL WT : 412.66
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached QMRF
5. APPLICABILITY DOMAIN
See attached QMRF: the logKow of the substance falls not within the ranges of the training set of the model, therefore a MCI calculation is done.
6. ADEQUACY OF THE RESULT
Result represents the value for the substance
The result is not used for risk assessment - Qualifier:
- no guideline available
- Principles of method if other than guideline:
- Based on the Guidance document (Chapter R.7a, 2012), a calculation of the Koc was conducted using the EPIWIN model KOCWIN (US EPA, 2012) .
- Type:
- log Koc
- Value:
- 5.3
- Conclusions:
- The logKoc as calculated is 5.3
- Endpoint:
- adsorption / desorption: screening
- Remarks:
- other: QSAR
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- March 2018
- 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:
- 1. SOFTWARE
KOCWIN v 2.00 (EPI Suite v 4.10).
2. MODEL (incl. version number)
KOCWIN v 2.00 (EPI Suite v 4.10).
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
SMILES : O=C(OCCCCCCCCC)CCCCCCCC(=O)OCCCCCCCCC
CHEM :
MOL FOR: C27 H52 O4
MOL WT : 440.71
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached QMRF
5. APPLICABILITY DOMAIN
See attached QMRF: the calculated logKow of the structure modelled falls not within the ranges of the training set of the model, therefore only the MCI calculation is included.
6. ADEQUACY OF THE RESULT
Result represents the value for a representative structure of the UVCB.
The result is not used for risk assessment - Qualifier:
- no guideline available
- Principles of method if other than guideline:
- Based on the Guidance document (Chapter R.7a, 2012), a calculation of the Koc was conducted using the EPIWIN model KOCWIN (US EPA, 2012) .
- Specific details on test material used for the study:
- a representative structure was modelled
- Type:
- log Koc
- Value:
- 5.9
- Conclusions:
- The logKoc as calculated is 5.9
Referenceopen allclose all
SMILES : O=C(OCCCCCCC)CCCCCCCC(=O)OCCCCCCC
CHEM :
MOL FOR: C23 H44 O4
MOL WT : 384.60
--------------------------- KOCWIN v2.00 Results ---------------------------
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index ........... : 13.202
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 7.4820
Fragment Correction(s):
2 Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -2.5939
Corrected Log Koc .................................. : 4.8880
Estimated Koc: 7.728e+004 L/kg <===========
KOCWIN Program (v2.00) Results:
==============================
SMILES : O=C(OCC(CCCC)CC)CCCCCCCC(=O)OCC(CCCC)CC
CHEM : Nonanedioic acid, bis(2-ethylhexyl) ester
MOL FOR: C25 H48 O4
MOL WT : 412.66
--------------------------- KOCWIN v2.00 Results ---------------------------
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index ........... : 14.066
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 7.9322
Fragment Correction(s):
2 Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -2.5939
Corrected Log Koc .................................. : 5.3383
Estimated Koc: 2.179e+005 L/kg <===========
Estimated Koc: 1e+010 L/kg <===========
KOCWIN Program (v2.00) Results:
==============================
SMILES : O=C(OCCCCCCCCC)CCCCCCCC(=O)OCCCCCCCCC
CHEM : Nonanedioic acid, diisodecyl ester
MOL FOR: C27 H52 O4
MOL WT : 440.71
--------------------------- KOCWIN v2.00 Results ---------------------------
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index ........... : 15.202
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 8.5246
Fragment Correction(s):
2 Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -2.5939
Corrected Log Koc .................................. : 5.9306
Estimated Koc: 8.524e+005 L/kg <===========
Description of key information
The logKoc of for representative structures in the molecule and a structural analogue as calculated with a QSAR vary between 4.8 and 5.9. Therefore the value selected for the CSR is set arbitrary at 5.
Key value for chemical safety assessment
- Koc at 20 °C:
- 100 000
Additional information
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.