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EC number: 695-101-5 | CAS number: 1275611-65-8
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: Half-life in air estimated using the EPIsuite QSAR
- Justification for type of information:
- QSAR prediction:
- Guideline:
- other:
- 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.
- GLP compliance:
- no
- Key result
- Reaction with:
- OH radicals
- Rate constant:
- 0 cm³ molecule-1 s-1
- Remarks on result:
- other: AOP v1.92 QSAR
- Transformation products:
- not measured
- Conclusions:
- In the atmosphere diamine methylated is likely to be degraded by reaction with hydroxyl radicals. The half-life in air is calculated using the EPIsuite QSAR using the advised 500000 OH-radicals/cm3
- Executive summary:
In the atmosphere Diamine methylated is likely to be degraded by reaction with hydroxyl radicals. Degradation rates for some components were calculated with the Atmospheric Oxidation Programme based on structure activity relationships developed by Atkinson (1987). With a concentration of 500,000 OH-radicals/cm3, degradation half-lives of 2 h were calculated for the C18 unsaturated diamine methylated and 3 h were calculated for the saturated C16 and 18 diamine methylated. Because there are no important releases into the atmosphere and volatilisation is expected to be negligible, this removal mechanism is thought to be of low relevance.
Reference
SMILES : CCCCCCCCCCCCCCCCN(C)CCCN(C)(C)(H)
CHEM : Diamine methylated (C16)
MOL FOR: C22 H49 N2
MOL WT : 341.65
------------------- SUMMARY (AOP v1.92): HYDROXYL RADICALS (25 deg C) --------
Hydrogen Abstraction = 56.9453 E-12 cm3/molecule-sec
**Reaction with N, S and -OH = 66.0000 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 = 122.9453 E-12 cm3/molecule-sec
HALF-LIFE = 0.261 Days (12-hr day; 0.5E6 OH/cm3)
HALF-LIFE = 3.132 Hrs
........................ ** Designates Estimation(s) Using ASSUMED Value(s)
------------------- SUMMARY (AOP v1.91): OZONE REACTION (25 deg C) -----------
SMILES : CCCCCCCCCCCCCCCCCCN(C)CCCN(C)(C)(H)
CHEM : Diamine methylated
MOL FOR: C24 H53 N2
MOL WT : 369.70
------------------- SUMMARY (AOP v1.92): HYDROXYL RADICALS (25 deg C) --------
Hydrogen Abstraction = 59.7714 E-12 cm3/molecule-sec
**Reaction with N, S and -OH = 66.0000 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 = 125.7714 E-12 cm3/molecule-sec
HALF-LIFE = 0.255 Days (12-hr day; 0.5E6 OH/cm3)
HALF-LIFE = 3.062 Hrs
........................ ** Designates Estimation(s) Using ASSUMED Value(s)
------------------- SUMMARY (AOP v1.91): OZONE REACTION (25 deg C) -----------
SMILES : CCCCCCCCC=CCCCCCCCCN(C)CCCN(C)(C)(H)
CHEM : Diamine methylated
MOL FOR: C24 H51 N2
MOL WT : 367.69
------------------- SUMMARY (AOP v1.92): HYDROXYL RADICALS (25 deg C) --------
Hydrogen Abstraction = 56.4168 E-12 cm3/molecule-sec
**Reaction with N, S and -OH = 66.0000 E-12 cm3/molecule-sec
Addition to Triple Bonds = 0.0000 E-12 cm3/molecule-sec
Addition to Olefinic Bonds = 56.4000 E-12 cm3/molecule-sec [Cis-isomer]
Addition to Olefinic Bonds = 64.0000 E-12 cm3/molecule-sec [Trans-isomer]
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 = 178.8168 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 186.4168 E-12 cm3/molecule-sec [Trans-isomer]
HALF-LIFE = 2.153 Hrs (12-hr day; 0.5E6 OH/cm3) [Cis-isomer]
HALF-LIFE = 2.066 Hrs (12-hr day; 0.5E6 OH/cm3) [Trans-isomer]
........................ ** Designates Estimation(s) Using ASSUMED Value(s)
------------------- SUMMARY (AOP v1.91): OZONE REACTION (25 deg C) -----------
OVERALL OZONE Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-]
OVERALL OZONE Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-]
HALF-LIFE = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
HALF-LIFE = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
NOTE: Reaction with Nitrate Radicals May Be Important!
Experimental Database: NO Structure Matches
Description of key information
In the atmosphere diamine methylated is likely to be degraded by reaction with hydroxyl radicals. Degradation rates for some components were calculated with the Atmospheric Oxidation Programme based on structure activity relationships developed by Atkinson (1987). With a concentration of 500,000 OH-radicals/cm3, degradation half-lives of 2.0 h and 2.1 h for resp cis- and trans-isomer of C18 unsaturated and 3.13 and 3.06 h for respectively C16 and C18 diamine methylated were calculated. For the exposure calculations, the worst case of 3.1 h can be used. Because there are no important releases into the atmosphere and volatilisation is expected to be negligible, this removal mechanism is thought to be of low relevance.
Key value for chemical safety assessment
- Half-life in air:
- 3.1 h
Additional information
Because there are no important releases into the atmosphere and volatilisation is expected to be negligible, this removal mechanism is thought to be of low relevance.
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