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EC number: 609-256-3 | CAS number: 365400-11-9
- 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
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
- Study period:
- 11 Jan 2005
- 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
- Qualifier:
- according to guideline
- Guideline:
- other: Commission Directive, 95/36/EC, amending Council Directive 91/414/EEC concerning the placing of plant protection products on the market: Annex II, Fate and Behavior in the Environment, 7171/VI/94-EN, 7.2.2.3 Photolysis in Air
- Qualifier:
- according to guideline
- Guideline:
- other: Federal Biological Institute for Agriculture and Forestry (BBA), Germany: Guidelines for the Testing of Plant Protection Products in Registration Procedure, Part IV, 6-1 “Determination of the volatilization and the fate of plant protectants in the air.”
- Version / remarks:
- 1990
- Qualifier:
- according to guideline
- Guideline:
- other: Canada PMRA DACO Number 8.2.3.3.3
- Principles of method if other than guideline:
- Calculation of the Indirect Photolysis Reaction Using the Incremental Method of Atkinson and the Program AOPWIN, version 1.91
- GLP compliance:
- no
- Remarks:
- Not applicable for this modeling report.
- Estimation method (if used):
- Atmospheric Oxidation Program (AOPWIN), estimates the rate constant for the atmospheric, gas-phase reaction between photochemically produced hydroxyl radicals and organic chemicals. “Short-term” refers to a 12-hr day (because OH radicals exist only during sunlight hours) and an OH concentration of 1.5E+06 radical/cm3 (an average concentration for daylight hours only). “Long-term” refers to a 24-hr day and an OH concentration of 0.5E+06 radical/cm3 (average including dark hours when OH concentration is zero).
- Key result
- DT50:
- 10.3 h
- Test condition:
- Time frame: long term 24 h day
- Remarks on result:
- other: Half-life due to reaction with OH radicals
- DT50:
- 3.4 h
- Test condition:
- Time frame: short term 12 h day
- Remarks on result:
- other: Half-life due to reaction with OH radicals
- Transformation products:
- not measured
- Validity criteria fulfilled:
- not applicable
Reference
Output from AOPWIN:
Calculation of the Indirect Photolysis Reaction Using the Incremental Method of Atkinson and the Program AOPWIN, version 1.91 according to William Meylan, Philip Howard, Syracuse Research Corporation, Environmental Science Center, Merill Lane, Syracuse, NY 13212-2510, USA 1996:
------------------- SUMMARY (AOP v1.91): HYDROXYL RADICALS -------------------
**Hydrogen Abstraction = 1.3328 E-12 cm3/molecule-sec
Reaction with N, S and -OH = 0.1400 E-12 cm3/molecule-sec
Addition to Triple Bonds = 0.0000 E-12 cm3/molecule-sec
Addition to Olefinic Bonds = 0.0000 E-12 cm3/molecule-sec
**Addition to Aromatic Rings = 36.0575 E-12 cm3/molecule-sec
Addition to Fused Rings = 0.0000 E-12 cm3/molecule-sec
OVERALL OH Rate Constant = 37.5303 E-12 cm3/molecule-sec
HALF-LIFE = 0.285 Days (12-hr day; 1.5E6 OH/cm3)
HALF-LIFE = 3.420 Hrs
HALF-LIFE = 0.427 Days (24-hr day; 0.5E6 OH/cm3)
HALF-LIFE = 10.260 Hrs
........................ ** Designates Estimation(s) Using ASSUMED Value(s)
------------------- SUMMARY (AOP v1.91): OZONE REACTION ----------------------
****** NO OZONE REACTION ESTIMATION ******
(ONLY Olefins and Acetylenes are Estimated)
NOTE: Reaction with Nitrate Radicals May Be Important!
Experimental Database: NO Structure Matches
Hydrogen Abstraction Calculation:
Kprim = 0.136 F(S(+4,+6) **)=0.136(7.800)= 1.061
Kprim = 0.136 F(-Aromatic)=0.136(1.000)= 0.136
Kprim = 0.136 F(-Aromatic)=0.136(1.000)= 0.136
H Abstraction TOTAL = 1.333 E-12 cm3/molecule-sec
...................................ASSUMED Values designated by: **
Reaction Rates With Nitrogen, Sulfur and -OH:
K(-OH) = 0.140 E-12 cm3/molecule-sec
OH Addition to Aromatic Rings Calculation:
Most negative Es+ = 0.000
Log Kar = -10.4437 - 1.34(Es+) cm3/molecule-sec
where -10.4437 is the measured parent value for imidazole
Ring #1 Kar = 36.000 E-12 cm3/molecule-sec
Es+ = sm+(-S+6 **) + sp+(-C(=O)- **) + sm+(-CF3) + = 1.300
Es+ = sp+(-S+6 **) + sm+(-C(=O)- **) + sp+(-CF3) + = 1.142
Es+ = sp+(-S+6 **) + sm+(-C(=O)- **) + sp+(-CF3) + = 1.142
Most negative Es+ = 1.142
Log Kar = -11.71 - 1.34(Es+) cm3/molecule-sec
Ring #2 Kar = 0.0575 E-12 cm3/molecule-sec
TOTAL Kar = 36.0575 E-12 cm3/molecule-sec
...................................ASSUMED Values designated by: **
Description of key information
DT50 (24 h-day): 10.3 h (AOPWIN v1.91)
Key value for chemical safety assessment
- Half-life in air:
- 10.3 h
Additional information
Since no experimental study is available investigating the phototransformation of the test item in air (Q)SAR modelling was applied (M-243077-01-1). AOPWIN estimates the rate constant for the atmospheric, gas-phase reaction between photochemically produced hydroxyl radicals and organic chemicals. The rate constants estimated by the program are used to calculate atmospheric half-lives for organic compounds based upon average atmospheric concentrations of hydroxyl radicals and ozone. The photochemical half-life of the test item in air was estimated by use of the AOPWIN, version 1.91. When the OH concentration is assumed to be 1.5E+06 radicals/cm³ (12 h day), for the reaction with evaporated compound in air, a half-life of 3.4 h (0.3 d) was calculated. The corresponding chemical lifetime is 4.9 h (0.4 d). When the OH concentration is assumed to be 0.5E+5 radicals/cm³ (24 h day), the half-life is 10.3 h (0.4 d) and the corresponding chemical lifetime is 14.8 h (0.6 d).
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