Registration Dossier
Registration Dossier
Data platform availability banner - registered substances factsheets
Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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
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: 700-992-1 | 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
Distribution modelling
Administrative data
- Endpoint:
- distribution modelling
- 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 and falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- 1. SOFTWARE
EPI suite (v4.10)
2. MODEL (incl. version number)
different models are used within the EPI suite for Mackay III calculations
Mackay III is not based on QSAR but some input values are (Henry's law constant, AOP, evaporation for surface water)
corresponding QMRFs are attached
respective QMRF FOR AOP is attached in the IUCLID endpoint 5.1.1 Phototransformation in air AOP
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
Hexadecane: CCCCCCCCCCCCCCCC
5-ethyl-6-propylundecane: CCCCC(CC)C(CCC)CCCCC
4,5-diethyl-3,4,5,6-tetramethyloctane: CCC(C)C(CC)(C)C(CC)(C)C(C)CC
3,4,5,6,7,8-hexamethyldecane: CCC(C(C(C(C(C(CC)C)C)C)C)C)C
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
see QMRFs attached
5. APPLICABILITY DOMAIN
see QMRFs attached
6. ADEQUACY OF THE RESULT
see QMRFs attached
Data source
Materials and methods
- Model:
- calculation according to Mackay, Level III
- Calculation programme:
- EPI suite (v4.10)
- Release year:
- 2 011
- Media:
- other: air - water - soil
Test material
- Details on test material:
- Four representative structures of Tetrabutane (C16) with different amount of branching are listet with corresponding SMILES
Hexadecane: CCCCCCCCCCCCCCCC
5-ethyl-6-propylundecane: CCCCC(CC)C(CCC)CCCCC
4,5-diethyl-3,4,5,6-tetramethyloctane: CCC(C)C(CC)(C)C(CC)(C)C(C)CC
3,4,5,6,7,8-hexamethyldecane: CCC(C(C(C(C(C(CC)C)C)C)C)C)C
- Specific details on test material used for the study:
- Hexadecane: CCCCCCCCCCCCCCCC
5-ethyl-6-propylundecane: CCCCC(CC)C(CCC)CCCCC
4,5-diethyl-3,4,5,6-tetramethyloctane: CCC(C)C(CC)(C)C(CC)(C)C(C)CC
3,4,5,6,7,8-hexamethyldecane: CCC(C(C(C(C(C(CC)C)C)C)C)C)C
Study design
- Test substance input data:
- Input: SMILES for the 4 substances specified above
other parameter calculated by EPI suite (v4.10) - Environmental properties:
- EPI suite (v4.10) default settings
Results and discussion
Percent distribution in media
- Other distribution results:
- Volatilization half-life from natural water for C16-Tetradecane isomers is highest for lake with 143 hours.
Total persistence times for emission only to water is highest for 3,4,5,6,7,8-hexamethyldecane (compared to the other 3 substances) with 581 hours.
(see table below "Any other information on results inc. tables"
Any other information on results incl. tables
EPI Suite 4.10: Water Volatilization Model river and lake |
3-methyl, 4-ethyl, methyl, 5-ethyl, methyl, 6-methyl, octane |
3,4,5,6,7,8-hexamethyldecane |
5-ethyl-6-propylundecane |
hexadecane |
Volatilization From Water River half-life [h] |
1,5 |
1,5 |
1,5 |
1,5 |
Volatilization From Water Lake half-life [h] |
142,9 |
142,9 |
142,9 |
143 |
EPI Suite 4.10: persistence time for different emission scenarios |
3-methyl, 4-ethyl, methyl, 5-ethyl, methyl, 6-methyl, octane |
3,4,5,6,7,8-hexamethyldecane |
5-ethyl-6-propylundecane |
hexadecane |
Mackay III: persistence time [h] Emissions to: Air/Water/Soil 1000/1000/1000 |
211 |
206 |
93,1 |
191 |
Mackay III: persistence time [h] Emissions to: Air/Water/Soil 0/1000/0 |
577 |
581 |
238 |
239 |
Mackay III: persistence time [h] Emissions to: Air/Water/Soil 0/0/1000 |
31,2 |
22,4 |
25,9 |
321 |
Mackay III: persistence time [h] Emissions to: Air/Water/Soil 1000/0/0 |
23,9 |
14,8 |
15 |
13 |
Applicant's summary and conclusion
- Conclusions:
- For the worst case scenario "all emissions to water" the highest environmental persistence time (calculated according to Mackay III) is 581 hours for 3,4,5,6,7,8-hexamethyldecane. "All emissions to water" is also the szenario with the highest persistence time for 3-methyl, 4-ethyl, methyl, 5-ethyl, methyl, 6-methyl, octane and 3,4,5,6,7,8-hexamethyldecane and 5-ethyl-6-propylundecane. For hexadecane, "all emission to soil" is the szenario with the highest persistence time of 321 hours.
Other scenarios considered are "all emissions to air" "equal emissions to air, water, soil" as well as all emissions to two compartements. - Executive summary:
For 4 representative Tetrabutane (C16) structures with different degree of branching, the non-equilibrium, steady state distribution according to Mackay Level III was calculated. The calculation results in the steady state distribution of a chemical in the environment as well as persistence time, considering degradation, advection and intermedia transfer.
Input parameters for the Mackay III calculations of the 4 substances were obtained from Epi suite (v4.10) (based on SMILES).
Different emission scenarios are calculated - in particular all emissions to air resp. water resp. soil.
For the scenario "all emissions to water" the highest environmental persistence times are found:
for 3,4,5,6,7,8-hexamethyldecane 581 hours
for 4,5-diethyl-3,4,5,6-tetramethyloctane 577 hours
for 5-ethyl-6-propylundecane 238 hours.
Whereas for hexadecane, "all emission to soil" is the scenario with the highest persistence time of 321 hours.
Other scenarios considered are "all emissions to air" "equal emissions to air, water, soil" as well as all emissions to two compartements.
(However, the latter was not shown here with figures. The figures are included in the annexes).
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.