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EC number: 201-877-4 | CAS number: 89-04-3
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:
- January 31, 2012
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Estimation method using accepted and valid (Q)SAR method.
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
- Guideline:
- other: ECHA Guidance on information requirements and chemical safety assessment - Chapter R.06: QSARs and grouping of chemicals - May2008
- Principles of method if other than guideline:
- The Atmospheric Oxidation Program for Microsoft Windows (AOPWIN) 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.
The estimation methods used by AOPWIN are based upon the structure-activity relationship (SAR) methods developed by Dr. Roger Atkinson and co-workers (Atkinson, 1985, 1986, 1987, 1991; Atkinson and Carter, 1984; Biermann et al, 1985; Kwok et al, 1992, Kwok and Atkinson, 1995; Kwok et al, 1996).
AOPWIN incorporates updated fragment and reaction values as cited in Kwok and Atkinson (1995). In addition, Syracuse Research Corporation has derived some additional fragment and reaction values from new experimental data. A journal article that discusses the Atmospheric Oxidation Program has been published (Meylan and Howard, 1993).
AOPWIN requires only a chemical structure to make these predictions. - Estimation method (if used):
- PHOTOCHEMICAL REACTION WITH OH RADICALS
- Concentration of OH radicals: 1.5E+06 OH radicals/cm3; Half-life: 12 h/day
- Concentration of OH radicals: 0.5E+06 OH radicals/cm3; Half-life: 24 h/day
- Degradation rate constant: 0.00000265 cm³ molecule-1 d-1
- Temperature for which rate constant was calculated: 25 deg C
- Computer programme: EPIWIN v.4.1, part AOPWIN v.1.92. (2011) - DT50:
- 12.5 h
- Test condition:
- OH concentration: 0.5E+06 OH radicals/cm3; Half-life: 24 h/day (EU std. conditions)
- DT50:
- 4.2 h
- Test condition:
- OH concentration: 1.5E+06 OH radicals/cm3; Half-life: 12 h/day (USA std. conditions)
- Reaction with:
- OH radicals
- Rate constant:
- 0 cm³ molecule-1 d-1
- Conclusions:
- In the atmosphere the substance is degraded by reaction with photochemically-produced hydroxyl radicals with a half-life between 4.2 and 12.5 hours, at different test conditions.
- Executive summary:
Stability of the substance in the atmosphere was calculated using the software AOPWIN (v 1.92). It is predicted that the substance will be degraded in the atmosphere by reaction with photochemically-produced hydroxyl radicals. The half-life for this reaction in air is estimated to be between 4.2 and 12.5 hours, at different test conditions.
- Endpoint:
- phototransformation in air
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- January 31, 2012
- 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:
- See the attached justification.
- Guideline:
- other: ECHA Guidance on information requirements and chemical safety assessment - Chapter R.06: QSARs and grouping of chemicals
- Principles of method if other than guideline:
- See the justification for type of information.
- Estimation method (if used):
- PHOTOCHEMICAL REACTION WITH OH RADICALS
Standard European settings
- Concentration of OH radicals: 0.5E+06 OH/cm3
- Half life: 24 hr/day
Standard American settings
- Concentration of OH radicals: 1.5 E6 OH/cm3
- Half life: 12 hr/day
- Temperature for which rate constant was calculated: 25°C
- Software: AOPWIN v 1.92 - Key result
- DT50:
- 12.5 h
- Test condition:
- OH concentration: 0.5E+06 OH radicals/cm3; Half-life: 24 h/day (EU std conditions)
- DT50:
- 4.2 h
- Test condition:
- OH concentration: 1.5E+06 OH radicals/cm3; Half-life: 12 h/day (USA std conditions)
- Reaction with:
- OH radicals
- Rate constant:
- 0 cm³ molecule-1 d-1
- Validity criteria fulfilled:
- yes
- Conclusions:
- The stability of the test material in the atmosphere was calculated using the software AOPWIN (v1.92). It is predicted that the substance will be degraded in the atmosphere by reaction with photochemically-produced hydroxyl radicals, with a half-life ranged from 4.2 to 12.5 hours, at different test conditions. The most conservative value was selected.
The overall degradation rate constant with OH radicals is estimated to be equal to 2.65E-6 cm3/(molecule-day). - Executive summary:
The stability of the test material in the atmosphere was calculated using the software AOPWIN (v1.92). It is predicted that the substance will be degraded in the atmosphere by reaction with photochemically-produced hydroxyl radicals, with a half-life ranged from 4.2 to 12.5 hours, at different test conditions. The most conservative value was selected.
The overall degradation rate constant with OH radicals is estimated to be equal to 2.65E-6 cm3/(molecule-day).
Referenceopen allclose all
Compound Being Estimated:
SMILES:O=C(OCCCCCCCC)c1cc(ccc1C(=O)OCCCCCCCC)C(=O)OCCCCCCCC
CHEM:trioctyl benzene-1,2,4-tricarboxylate
MOL FOR: C33 H54 O6
MOL WT: 546.79
European settings
OH radical concentration: 0.5E+06 OH radicals/cm3; Half-life: 24 h/day
---------- SUMMARY (AOP v1.92): HYDROXYL RADICALS (25 deg C) ----------
Hydrogen Abstraction= 30.6584 E-12 cm3/molecule-sec
Reaction with N, S and -OH= 0.0000 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= 0.0461 E-12 cm3/molecule-sec
Addition to Fused Rings= 0.0000 E-12 cm3/molecule-sec
OVERALL OH Rate Constant = 30.7044 E-12 cm3/molecule-sec= 2.65 E-06 cm3/molecule-day
HALF-LIFE= 0.523 Days (24-hr day; 0.5E6 OH/cm3)
HALF-LIFE= 12.541 Hrs
---------- SUMMARY (AOP v1.91): OZONE REACTION (25 deg C) ----------
****** NO OZONE REACTION ESTIMATION ******
(ONLY Olefins and Acetylenes are Estimated)
Experimental Database: NO Structure Matches
American settings
OH radical concentration: 1.5E+06 OH radicals/cm3; Half-life: 12 h/day
---------- SUMMARY (AOP v1.92): HYDROXYL RADICALS (25 deg C) ----------
Hydrogen Abstraction= 30.6584 E-12 cm3/molecule-sec
Reaction with N, S and -OH= 0.0000 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= 0.0461 E-12 cm3/molecule-sec
Addition to Fused Rings= 0.0000 E-12 cm3/molecule-sec
OVERALL OH Rate Constant = 30.7044 E-12 cm3/molecule-sec = 2.65 E-06 cm3/molecule-day
HALF-LIFE= 0.348 Days (12-hr day; 1.5E6 OH/cm3)
HALF-LIFE= 4.180 Hrs
---------- SUMMARY (AOP v1.91): OZONE REACTION (25 deg C) ----------
****** NO OZONE REACTION ESTIMATION ******
(ONLY Olefins and Acetylenes are Estimated)
Experimental Database: NO Structure Matches
Compound Being Estimated:
SMILES:O=C(OCCCCCCCC)c1cc(ccc1C(=O)OCCCCCCCC)C(=O)OCCCCCCCC
CHEM:trioctyl benzene-1,2,4-tricarboxylate
MOL FOR: C33 H54 O6
MOL WT: 546.79
European settings
OH radical concentration: 0.5E+06 OH radicals/cm3; Half-life: 24 h/day
---------- SUMMARY (AOP v1.92): HYDROXYL RADICALS (25 deg C) ----------
Hydrogen Abstraction= 30.6584 E-12 cm3/molecule-sec
Reaction with N, S and -OH= 0.0000 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= 0.0461 E-12 cm3/molecule-sec
Addition to Fused Rings= 0.0000 E-12 cm3/molecule-sec
OVERALL OH Rate Constant = 30.7044 E-12 cm3/molecule-sec= 2.65 E-06 cm3/molecule-day
HALF-LIFE= 0.523 Days (24-hr day; 0.5E6 OH/cm3)
HALF-LIFE= 12.541 Hrs
---------- SUMMARY (AOP v1.91): OZONE REACTION (25 deg C) ----------
****** NO OZONE REACTION ESTIMATION ******
(ONLY Olefins and Acetylenes are Estimated)
Experimental Database: NO Structure Matches
American settings
OH radical concentration: 1.5E+06 OH radicals/cm3; Half-life: 12 h/day
---------- SUMMARY (AOP v1.92): HYDROXYL RADICALS (25 deg C) ----------
Hydrogen Abstraction= 30.6584 E-12 cm3/molecule-sec
Reaction with N, S and -OH= 0.0000 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= 0.0461 E-12 cm3/molecule-sec
Addition to Fused Rings=0.0000 E-12 cm3/molecule-sec
OVERALL OH Rate Constant = 30.7044 E-12 cm3/molecule-sec= 2.65 E-06 cm3/molecule-day
HALF-LIFE= 0.348 Days (12-hr day; 1.5E6 OH/cm3)
HALF-LIFE=4.180 Hrs
---------- SUMMARY (AOP v1.91): OZONE REACTION (25 deg C) ----------
****** NO OZONE REACTION ESTIMATION ******
(ONLY Olefins and Acetylenes are Estimated)
Experimental Database: NO Structure Matches
Description of key information
Half-life for reaction with photochemically-produced hydroxyl radicals estimated to be between 4.2 and 12.5 hours.
Overall OH Radicals Rate Constant = 2.65E-06 cm3/(molecule-day).
Key value for chemical safety assessment
- Half-life in air:
- 12.5 h
- Degradation rate constant with OH radicals:
- 0 cm³ molecule-1 d-1
Additional information
Stability of the substance in the atmosphere was calculated using the software AOPWIN (v 1.92). It is predicted that the substance will be degraded in the atmosphere by reaction with photochemically-produced hydroxyl radicals. The half-life for this reaction in air is estimated to be between 4.2 and 12.5 hours, at different test conditions.
The most conservative value (european settings) was selected.
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