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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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: 204-555-1 | CAS number: 122-57-6
- 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
![](https://echa.europa.eu./o/diss-blank-theme/images/factsheets/A-REACH/factsheet/print_environmental-fate-and-pathways.png)
Phototransformation in air
Administrative data
Link to relevant study record(s)
- Endpoint:
- phototransformation in air
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Scientifically accepted calculation method
- Justification for type of information:
- 1. SOFTWARE
Estimation Programs Interface (EPI) Suite for Microsoft Windows, v4.11 (US EPA, 2012)
2. MODEL (incl. version number)
AOPWIN v1.92
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
- CC(=O)C=Cc1ccccc1
- See also section 'Test Material'.
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached QMRF.
5. APPLICABILITY DOMAIN
See attached QPRF.
6. ADEQUACY OF THE RESULT
- The model is scientifically valid (see attached QMRF).
- The model estimates the rate constant for the atmospheric, gas-phase reaction between photochemically produced hydroxyl radicals and organic chemicals. It also estimates the rate constant for the gas-phase reaction between ozone and olefinic/acetylenic compounds. The rate constants estimated by the program are then used to calculate atmospheric half-lives for organic compounds based upon average atmospheric concentrations of hydroxyl radicals and ozone (see also attached QMRF).
- See attached QPRF for reliability assessment. - Guideline:
- other: ECHA Guidance R.6
- Principles of method if other than guideline:
- - Software tool(s) used including version:
EPIWIN v4.1
- Model(s) used: AOPWIN v1.92
- Model description: see field 'Justification for non-standard information', 'Attached justification'
- Justification of QSAR prediction: see field 'Justification for type of information', 'Attached justification' - GLP compliance:
- no
- Remarks:
- Not applicable.
- Specific details on test material used for the study:
- CC(=O)C=Cc1ccccc1
- Estimation method (if used):
- EPISuite (EPIWIN) v4.1, software AOPWIN v1.92 by US-EPA
- Light source:
- other: 12 h light day
- Details on light source:
- The program assumes a 12 h light day with an OH concentration of 1.5E6 OH/cm³.
- Details on test conditions:
- The program AOPWIN v1.92 estimates the gas-phase reaction rate between hydroxyl radicals and the desired chemical. Additional information is given if it will be important for the chosen compound. Also the atmospheric half-life is automatically calculated.
- Reference substance:
- no
- Remarks:
- Not applicable.
- Preliminary study:
- Not applicable.
- Test performance:
- Not applicable.
- % Degr.:
- 50
- Sampling time:
- 2.44 h
- Test condition:
- Cis-isomer; assuming a 12 hr day and 1.5E6 OH/cm³ at 25 °C
- % Degr.:
- 50
- Sampling time:
- 2.16 h
- Test condition:
- Trans-isomer; assuming a 12 hr day and 1.5E6 OH/cm³ at 25 °C
- Results with reference substance:
- Not applicable.
- Validity criteria fulfilled:
- yes
- Remarks:
- Scientifically accepted calculation method.
- Conclusions:
- The study report describes a scientifically accepted calculation method for the phototransformation in air using the US-EPA software AOPWIN v1.92.No GLP criteria are applicable for the usage of this tool and the QSAR estimation is easily repeatable.
- Executive summary:
The phototransformation in air of the test substance was determined by the computer program AOPWIN v1.92 (EPIWIN software) by US-EPA (Chemservice S.A., 2012). This tool estimates the gas-phase reaction rate for the reaction between the most prevalent atmospheric oxidant (hydroxyl radicals) and a substance. For olefins and acetylenes the gas-phase ozone radical reaction rates are estimated as well. Additional information is given by the program if nitrate radical reaction will be important. The assumed average hydroxyl radical and ozone concentration are automatically used to calculate the atmospheric half-live for the chemical of interest. For 4-phenylbutenone the results differ to a certain extend in some reaction classes depending which isomer is considered (cis- or trans-isomer). The reaction with hydroxyl radicals is splitted into three classes: “Hydrogen Abstraction”, which gives an OH rate constant of 1.010E-11 cm³/molecule-sec, “Addition to Aromatic Rings”, with an OH rate constant of 1.833E-12 cm³/molecule-sec and “Addition to Olefinic Bonds” – resulting in different overall rate constants, depending which isomer is taken into account: for the cis-isomer the OH rate constant is defined as 5.076E-13 cm³/molecule-sec, whereas the trans-isomer gives a value of 5.760E-13 cm³/molecule-sec. The OVERALL OH rate constant for the cis-isomer is predicted as 5.269E-13 cm³/molecule-sec and 5.953E-13 cm³/molecule-sec for the trans-isomer. The half-lives are predicted as 2.44 hours for the cis-isomer and 2.16 hours for the trans-isomer, assuming a 12 hour light day and an OH concentration of 1.5E6/cm³. Furthermore, 4-phenylbutenone will be able to undergo ozone reactions. The cis-isomer possesses an overall ozone rate constant of 2.835E-17 cm³/molecules-sec and a half-life at 7.0E11 mol/cm³ of 9.70 hours, whereby the prediction of the trans-isomer results in an overall ozone rate constant of 5.67E-17 cm³/molecules-sec and a half-life of 4.85 hours. All calculations were performed supposing a surrounding temperature of 25 °C.
Reference
Table 1: Results of phototransformation in air for4-phenylbutenone at 25 °C
Parameter |
Method |
Result |
Hydroxyl Radicals |
||
Gas-phase reaction rate |
AOPWIN v1.92 calculation |
Cis-isomer: 52.695E-12 cm3/molecule-sec Trans-isomer: 59.535E-12 cm3/molecule-sec |
Hydrogen Abstraction |
AOPWIN v1.92 calculation |
0.102E-12 cm³/molecule-sec |
Addition to Aromatic Rings |
AOPWIN v1.92 calculation |
1.833E-12 cm²/molecule-sec |
Addition to Olefinic Bonds |
AOPWIN v1.92 calculation |
Cis-isomer: 50.76E-12 cm3/molecule-sec Trans-isomer: 57.60E-12 cm3/molecule-sec |
Atmospheric half-life |
AOPWIN v1.92 calculation (12-hr day; 1.5E6 OH/cm3) |
Cis-isomer: 2.44 hours Trans-isomer: 2.16 hours |
Ozone reaction |
||
Overall Ozone Rate Constant |
AOPWIN v1.92 calculation |
Cis-isomer: 2.835E-17 cm3/molecule-sec Trans-isomer: 5.670E-17 cm3/molecule-sec |
Half-life |
AOPWIN v1,92 calculation (at 7E11 mol/cm³) |
Cis-isomer: 9.70 hours Trans-isomer: 4.85 hours |
Nitrate radical reaction |
AOPWIN v1.92 calculation |
Not important. |
Description of key information
Calculation with AOPWIN v1.92 (EPIWIN software by US-EPA):
Cis-isomer: overall gas-phase reaction constant: 5.27E-13 cm³/molecules-sec, with an half-life of 2.44 days by assuming a 12 h light day with an OH concentration of 1.5E6 OH/cm³ and 25 °C.
Trans-isomer: overall gas-phase reaction constant: 59.5352E-12 cm³/molecules-sec, with an half-life of 2.16 days by assuming a 12 h day with an OH concentration of 1.5E6 OH/cm³ and 25 °C.
Key value for chemical safety assessment
Additional information
The phototransformation in air of the test substance was determined by the computer program AOPWIN v1.92 (EPIWIN v4.1) by US-EPA. This tool estimates the gas-phase reaction rate for the reaction between the most prevalent atmospheric oxidant (hydroxyl radicals) and a substance. For olefins and acetylenes the gas-phase ozone radical reaction rates are estimated as well. Additional information is given by the program if nitrate radical reaction will be important. The assumed average hydroxyl radical and ozone concentration are automatically used to calculate the atmospheric half-life for the chemical of interest. For 4-phenylbutenone the results differ to a certain extend in some reaction classes depending which isomer is considered (cis- or trans-isomer). The reaction with hydroxyl radicals is splitted into three classes: “Hydrogen Abstraction”, which gives an OH rate constant of 1.01E-11 cm³/molecule-sec, “Addition to Aromatic Rings”, with an OH rate constant of 1.83E-12 cm³/molecule-sec and “Addition to Olefinic Bonds” – resulting in different overall rate constants, depending which isomer is taken into account: for the cis-isomer the OH rate constant is defined as 5.08E-13 cm³/molecule-sec, whereas the trans-isomer gives a value of 5.76E-13 cm³/molecule-sec. The OVERALL OH rate constant for the cis-isomer is predicted as 5.27E-13 cm³/molecule-sec and 5.95E-13 cm³/molecule-sec for the trans-isomer. The half-lives are predicted as 2.44 hours for the cis-isomer and 2.16 hours for the trans-isomer, assuming a 12 hour light day and an OH rate of 1.5E6/cm³. Furthermore, 4-phenylbutenone will be able to undergo ozone reactions. The cis-isomer possesses an overall ozone rate constant of 2.83E-17 cm³/molecules-sec and a half-life at 7.0E11 mol/cm³ of 9.70 hours, whereby the prediction of the trans-isomer results in an overall ozone rate constant of 5.67E-17 cm³/molecules-sec and a half-life of 4.85 hours. All calculations were performed supposing a surrounding temperature of 25 °C.
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.
![ECHA](/o/diss-blank-theme/images/factsheets/A-REACH/factsheet/echa_logo.png)