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Phototransformation in air
Administrative data
Link to relevant study record(s)
- Endpoint:
- phototransformation in air
- Type of information:
- calculation (if not (Q)SAR)
- Remarks:
- Migrated phrase: estimated by calculation
- Adequacy of study:
- supporting study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Non-GLP accepted calculation method
- Principles of method if other than guideline:
- EPI Suite AOP Program (v1.92)
- GLP compliance:
- no
- % Degr.:
- 50
- Sampling time:
- 1.4 d
- Conclusions:
- Indirect photolysis rate constants range from 12.7 E-12 to 11.3 E-12 cm³/(molecule*sec). 50% degradation after 1.3 to 1.4 days.
Reference
SMILES : O=C(OCCCC)CCCCC(=O)OCCCC
CHEM : Hexanedioic acid, dibutyl ester
MOL FOR: C14 H26 O4
MOL WT : 258.36
------------------- SUMMARY (AOP v1.92): HYDROXYL RADICALS (25 deg C) --------
Hydrogen Abstraction = 12.6729 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 = 0.0000 E-12 cm3/molecule-sec
Addition to Fused Rings = 0.0000 E-12 cm3/molecule-sec
OVERALL OH Rate Constant = 12.6729 E-12 cm3/molecule-sec
HALF-LIFE = 1.266 Days (24-hr day; 0.5E6 OH/cm3)
HALF-LIFE = 30.384 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
SMILES : O=C(OCCCC)CCCC(=O)OCCCC
CHEM : PENTANEDIOIC ACID, DIBUTYL ESTER
MOL FOR: C13 H24 O4
MOL WT : 244.33
------------------- SUMMARY (AOP v1.92): HYDROXYL RADICALS (25 deg C) --------
Hydrogen Abstraction = 11.2598 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 = 0.0000 E-12 cm3/molecule-sec
Addition to Fused Rings = 0.0000 E-12 cm3/molecule-sec
OVERALL OH Rate Constant = 11.2598 E-12 cm3/molecule-sec
HALF-LIFE = 1.425 Days (24-hr day; 0.5E6 OH/cm3)
HALF-LIFE = 34.197 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
Hydroxyl Radical Reaction Rate
The accuracy of the estimation methods used by the Atmospheric Oxidation Program can be examined by comparing a list of more than 640 experimentally determined hydroxyl radical rate constants to the program's estimated rate constants.
The statistical accuracy is as follows :
AOPWIN
correlation coefficient (r^2) 0.963
standard deviation (sd) 0.218
absolute mean error (me) 0.127
Over 90 percent of the estimated rate constants for the 647 different chemicals are within a factor of two of the experiment value.
Over 95 percent of the estimates are within a factor of three of experimental.
This can be compared to the PCFAP program (Fate of Atmospheric Pollutants) of the U.S. EPA GEMS software which estimates the same rate constants as AOPWIN. For 617 compounds (PCFAP can not estimate or produces program errors for the remaining experimental values), PCFAP is within a factor of two for about 49 percent of the experimental values and within a factor of 3 for about 65 percent! PCFAP is particularly inaccurate for many compounds containing nitrogen, sulfur or phosphorus.
Description of key information
The half-life for the test compound in the atmosphere based on reaction with hydroxyl radicals was estimated using the Atmospheric Oxidation Program in EPI Suite.
Key value for chemical safety assessment
- Half-life in air:
- 1.4 d
Additional information
The estimated half-life for the test compound in air based on reaction with hydroxyl radicals is 1.4 days.
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