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EC number: 218-664-7 | CAS number: 2212-81-9
- 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
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- calculation (if not (Q)SAR)
- Remarks:
- estimated by calculation
- 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 limited documentation / justification
- Principles of method if other than guideline:
- Method: estimated by calculation with MPBPWIN v1.43
- GLP compliance:
- no
- Type of method:
- other: Method: estimated by calculation with MPBPWIN v1.43
- Partition coefficient type:
- octanol-water
- Type:
- log Pow
- Partition coefficient:
- 7.3
- Temp.:
- 20 °C
- pH:
- > 5 - < 9
- Details on results:
- The log Pow of [1,3-phenylenebis(1-methylethylidene)]bis[tert-butyl] peroxide was estimated by a model calculation based on the theoretical fragmentation of the molecule into suitable structures for which reliable log Pow values were used. The final result was obtained by summing the fragment values and the correction terms. Concerning pH and Temperature, no information is clearly given in EPISUITE outputs, consequently we consider that the estimation is done for relevant natural environmental conditions (pH = 5 – 9 and temperature = 20°C). Details are given in the table presented in "Remarks on results including tables and figures.
In conclusion, the log Pow of [1,3-phenylenebis(1-methylethylidene)]bis[tert-butyl] peroxide was estimated to be log Pow = 7.3 using a model calculation, which is based on theoretical fragmentation. - Conclusions:
- In conclusion, the log Pow of [1,3-phenylenebis(1-methylethylidene)]bis[tert-butyl] peroxide was estimated to be log Pow = 7.3 using a model calculation, which is based on theoretical fragmentation.
- Executive summary:
The log Pow of [1,3-phenylenebis(1-methylethylidene)]bis[tert-butyl] peroxide was estimated by a model calculation based on the theoretical fragmentation of the molecule into suitable structures for which reliable log Pow values were used. The final result was obtained by summing the fragment values and the correction terms. In conclusion, the log Pow of [1,3-phenylenebis(1-methylethylidene)]bis[tert-butyl] peroxide was estimated to be log Pow = 7.3 using a model calculation, which is based on theoretical fragmentation. Based upon these results, it can be concluded that [1,3-phenylenebis(1-methylethylidene)]bis[tert-butyl] peroxide is potentially bioaccumulable.
Reference
Output of Episuite:
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE |
Frag | 10 | -CH3 [aliphatic carbon] | 0.5473 | 5.473 |
Frag | 6 | Aromatic Carbon | 0.294 | 1.764 |
Frag | 4 | -tert Carbon [3 or more carbon attach] | 0.2676 | 1.0704 |
Frag | 4 | -O- [oxygen attach] | -0.3000** | -1.2000 |
Const | Equation Constant | 0.229 | ||
** An estimated coefficient used | ||||
Log Kow = 7.3364 |
Description of key information
The partition coefficient, log Pow, of analogous 25155-25-3 [1,3(or 1,4)-phenylenebis(1-methylethylidene)]bis[tert-butyl] peroxide was calculated using the respective solubility in n-octanol and water and was determined to be > 5.5. Therefore, the log Pow of [1,3-phenylenebis(1-methylethylidene)]bis[tert-butyl] peroxide was also estimated by a model calculation based on the theoretical fragmentation of the molecule into suitable structures for which reliable log Pow values were used. The final result was estimated to be log Pow = 7.3 using a model calculation, which is based on theoretical fragmentation.
This is confirmed by a non-GLP study where the registered substance and its analogue (CAS 25155 -25 -3) where both tested and compared. Measured log Pow > 6.5 for both substances. The net retention time for both test substances is 36.73 min and 36.82 min. This shows that both substances have similar log Pow values.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 7.3
- at the temperature of:
- 20 °C
Additional information
The partition coefficient, log Pow, of analogous 25155 -25 -3 [1,3(or 1,4)-phenylenebis(1-methylethylidene)]bis[tert-butyl] peroxide was calculated using the respective solubility in n-octanol and water and was determined to be > 5.5. Therefore, the log Pow of [1,3-phenylenebis(1-methylethylidene)]bis[tert-butyl] peroxide was also estimated by a model calculation based on the theoretical fragmentation of the molecule into suitable structures for which reliable log Pow values were used. The final result was obtained by summing the fragment values and the correction terms. In conclusion, the log Pow of [1,3-phenylenebis(1-methylethylidene)]bis[tert-butyl] peroxide was estimated to be log Pow = 7.3 using a model calculation, which is based on theoretical fragmentation.
This is confirmed by a non-GLP study where the registered substance and its analogue (CAS 25155 -25 -3) where both tested and compared.
The purpose of this study was to determine the similarity of the partition coefficient (n-octanol/water) of two test substances. The difference between the two test substances is, one contains both meta and para substituents, the other only contains the meta substituent. The high performance liquid chromatography (HPLC) method, complying with the OECD Guideline No. 117, was used to determine the partition coefficient.
The log Pow value for both test substances, as determined from the test, were above the highest reference substance, i.e. 4,4’-DDT and therefore reported as log Pow > 6.5. The net retention time for both test substances is 36.73 min and 36.82 min. This shows that both substances have similar log Pow values.
Based upon these results, it can be concluded that [1,3-phenylenebis(1-methylethylidene)]bis[tert-butyl] peroxide is potentially bioaccumulable.
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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