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EC number: 844-009-5 | CAS number: 167173-85-5
- 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
- Endpoint:
- phototransformation in air
- Type of information:
- experimental study
- Adequacy of study:
- supporting study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- study well documented, meets generally accepted scientific principles, acceptable for assessment
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 017
- Report date:
- 2017
Materials and methods
Test guideline
- Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- Rates of photo-oxidative degradation of the test substance metabolites in the atmosphere were estimated. The reaction rates of these metabolites were estimated by the EPI program. The overall rate constants were used to determine the atmospheric half-life of these metabolites.
- GLP compliance:
- no
Test material
- Reference substance name:
- (3S,6S,7R,8R)-8-benzyl-3-(3-hydroxy-4-methoxypyridine-2-amido)-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl 2-methylpropanoate
- Cas Number:
- 167173-85-5
- Molecular formula:
- C26H30N2O9
- IUPAC Name:
- (3S,6S,7R,8R)-8-benzyl-3-(3-hydroxy-4-methoxypyridine-2-amido)-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl 2-methylpropanoate
Constituent 1
- Specific details on test material used for the study:
- Metabolites: X642188, X696872, X12264475, X763024, X12313581, X696476, X11963422, X12314005, X12019520, X12255349, X12335723, X12386481 and X12446477
Study design
- Estimation method (if used):
- The Estimation Program Interface (EPI, version 4.11 US EPA)
- Details on test conditions:
- The Estimation Program Interface (EPI, version 4.11 US EPA) 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 and 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.
Results and discussion
Degradation rate constantopen allclose all
- Key result
- Reaction with:
- other: Assuming hydroxyl radical concentration of 1.5E6 OH radicals/cm3
- Rate constant:
- 0 cm³ molecule-1 s-1
- Remarks on result:
- other: Half life: 0.326 days (3.907 hours)
- Remarks:
- Metabolite: X642188
- Key result
- Reaction with:
- other: Assuming hydroxyl radical concentration of 1.5E6 OH radicals/cm3
- Rate constant:
- 0 cm³ molecule-1 s-1
- Remarks on result:
- other: Half life: 0.284 days (3.411 hours)
- Remarks:
- Metabolite: X696872
- Key result
- Reaction with:
- other: Assuming hydroxyl radical concentration of 1.5E6 OH radicals/cm3
- Rate constant:
- 0 cm³ molecule-1 s-1
- Remarks on result:
- other: Half life: 0.456 days (5.468 hours)
- Remarks:
- Metabolite: X12264475
- Key result
- Reaction with:
- other: Assuming hydroxyl radical concentration of 1.5E6 OH radicals/cm3
- Rate constant:
- 0 cm³ molecule-1 s-1
- Remarks on result:
- other: Half life: 0.720 days (8.644 hours)
- Remarks:
- Metabolite: X763024
- Key result
- Reaction with:
- other: Assuming hydroxyl radical concentration of 1.5E6 OH radicals/cm3
- Rate constant:
- 0 cm³ molecule-1 s-1
- Remarks on result:
- other: Half life: 1.344 days (16.132 hours)
- Remarks:
- Metabolite: X12313581
- Key result
- Reaction with:
- other: Assuming hydroxyl radical concentration of 1.5E6 OH radicals/cm3
- Rate constant:
- 0 cm³ molecule-1 s-1
- Remarks on result:
- other: Half life: 3.043 days (36.514 hours)
- Remarks:
- Metabolite: X696476
- Key result
- Reaction with:
- other: Assuming hydroxyl radical concentration of 1.5E6 OH radicals/cm3
- Rate constant:
- 0 cm³ molecule-1 s-1
- Remarks on result:
- other: Half life: 0.673 days (8.072 hours)
- Remarks:
- Metabolite: X11963422
- Key result
- Reaction with:
- other: Assuming hydroxyl radical concentration of 1.5E6 OH radicals/cm3
- Rate constant:
- 0 cm³ molecule-1 s-1
- Remarks on result:
- other: Half life: 0.815 days (9.777 hours)
- Remarks:
- Metabolite: X12314005
- Key result
- Reaction with:
- other: Assuming hydroxyl radical concentration of 1.5E6 OH radicals/cm3
- Rate constant:
- 0 cm³ molecule-1 s-1
- Remarks on result:
- other: Half life: 0.279 days (3.347 hours)
- Remarks:
- Metabolite: X12019520
- Key result
- Reaction with:
- other: Assuming hydroxyl radical concentration of 1.5E6 OH radicals/cm3
- Rate constant:
- 0 cm³ molecule-1 s-1
- Remarks on result:
- other: Half life: 0.264 days (3.163 hours)
- Remarks:
- Metabolite: X12255349
- Key result
- Reaction with:
- other: Assuming hydroxyl radical concentration of 1.5E6 OH radicals/cm3
- Rate constant:
- 0 cm³ molecule-1 s-1
- Remarks on result:
- other: Half life: 0.338 days (4.060 hours)
- Remarks:
- Metabolite: X12335723
- Key result
- Reaction with:
- other: Assuming hydroxyl radical concentration of 1.5E6 OH radicals/cm3
- Rate constant:
- 0 cm³ molecule-1 s-1
- Remarks on result:
- other: Half life: 0.484 days (5.811 hours)
- Remarks:
- Metabolite: X12386481
- Key result
- Reaction with:
- other: Assuming hydroxyl radical concentration of 1.5E6 OH radicals/cm3
- Rate constant:
- 0 cm³ molecule-1 s-1
- Remarks on result:
- other: Half life: 0.376 days (4.508 hours)
- Remarks:
- Metabolite: X12446477
Applicant's summary and conclusion
- Conclusions:
- The calculated half-lives of the test substance metabolites were in the range of 3.1 to 36.5 hours.
- Executive summary:
The atmospheric half-lives of XDE-777 metabolites X642188, X696872, X12264475, X763024, X12313581, X696476, X11963422, X12314005, X12019520, X12255349, X12335723, X12386481 and X12446477 have been calculated using the Estimation Program Interface (EPI), US EPA. Using the EPI, overall degradation rate constants and corresponding half-lives, assuming a hydroxyl radical concentration of 1.5E6 OH radicals/cm3 and a 12-hour daylight period, were calculated.
The overall degradation rate constants were 32.8483E-12, 37.6289E-12, 23.4748E-12, 14.8484E-12, 7.9564E-12, 3.5151E-12, 15.9014E-12, 13.1284E-12, 38.3479E-12, 40.5827E-12, 31.6175E-12, 22.0880E-12 and 28.4701E-12 cm3/molecule-sec and the corresponding half-lives were 0.326 days (3.907 hours), 0.284 days (3.411 hours), 0.456 days (5.468 hours), 0.720 days (8.644 hours), 1.344 days (16.132 hours), 3.043 days (36.514 hours), 0.673 days (8.072 hours), 0.815 days (9.777 hours), 0.279 days (3.347 hours), 0.264 days (3.163 hours), 0.338 days (4.060 hours), 0.484 days (5.811 hours) and 0.376 days (4.508 hours) for the metabolites X642188, X696872, X12264475, X763024, X12313581, X696476, X11963422, X12314005, X12019520, X12255349, X12335723, X12386481 and X12446477 respectively.
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