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Environmental fate & pathways

Phototransformation in air

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Endpoint:
phototransformation in air
Type of information:
(Q)SAR
Adequacy of study:
other information
Reliability:
4 (not assignable)
Rationale for reliability incl. deficiencies:
results derived from a (Q)SAR model, with limited documentation / justification
Remarks:
Original reference is not available.
Principles of method if other than guideline:
other: (calculated) with SRC-AOPWIN v. 1.89 (2000)
GLP compliance:
no
Estimation method (if used):
PHOTOCHEMICAL REACTION WITH OH RADICALS
- Computer software: AOPWIN v. 1.89 (2000)
Details on test conditions:
Sensitiser (for indirect photolysis): OH
Sensitiser concentration: 500000 molecule/cm³

Rate constant (for indirect photolysis): 0.0000000000007722 cm³/(molecule*sec)
Degradation in % (for indirect photolysis): 50 after 20.8 day(s)

Executive summary:

AOPWIN v. 1.89 (2000) calculation for 4-nitrotoluene


Sensitiser (for indirect photolysis): OH Sensitiser concentration: 500,000 molecule/cm³


- Rate constant (for indirect photolysis): 0.0000000000007722 cm³/(molecule*sec)
- Degradation in % (for indirect photolysis): 50 after 20.8 day(s)


In deviation from the U.S. EPA AOPWIN calculation program the calculated half-life is based on a mean OH radical concentration (sensitiser for indirect photolysis) of 500,000 OH radicals/cm3 as a 24 h average.

Endpoint:
phototransformation in air
Type of information:
experimental study
Adequacy of study:
other information
Reliability:
4 (not assignable)
Rationale for reliability incl. deficiencies:
documentation insufficient for assessment
Principles of method if other than guideline:
According to Nojima et al. (1975)
GLP compliance:
not specified
Light source:
Xenon lamp
Light spectrum: wavelength in nm:
<= 300
% Degr.:
38

The irradiation of p-nitrotoluene in air yielded the nitrophenol derivative: 4-methyl-2-nitrophenol (6.1%). Through these experiments it is noticed that the reaction did never afford the directly hydroxylated derivatives of the original nitrotoluenes. It might be considered from these results that  the photo-excited nitro compounds turned at first into the corresponding phenols, followed by nitration. When p-nitrotoluene was irradiated in nitrogen, the nitro group turned into a hydroxyl group.

Executive summary:

Nojima, 1977


The irradiation of p-nitrotoluene in air yielded the nitrophenol derivative: 4-methyl-2-nitrophenol (6.1%). Through these experiments it is noticed that the reaction did never afford the directly hydroxylated derivatives of the original nitrotoluenes. It might be considered from these results that  the photo-excited nitro compounds turned at first into the corresponding phenols, followed by nitration. When p-nitrotoluene was irradiated in nitrogen, the nitro group turned into a hydroxyl group.


 

Description of key information

For transported isolated intermediates according to REACh, Article 18, this endpoint is not a data requirement. However, data is available for this endpoint and is thus reported under the guidance of "all available data".


Nojima, 1977


The irradiation of p-nitrotoluene in air yielded the nitrophenol derivative: 4-methyl-2-nitrophenol (6.1%). Through these experiments it is noticed that the reaction did never afford the directly hydroxylated derivatives of the original nitrotoluenes. It might be considered from these results that  the photo-excited nitro compounds turned at first into the corresponding phenols, followed by nitration. When p-nitrotoluene was irradiated in nitrogen, the nitro group turned into a hydroxyl group.


AOPWIN v. 1.89 (2000) calculation for 4-nitrotoluene (Bayer AG, 2002)


Sensitiser (for indirect photolysis): OH Sensitiser concentration: 500,000 molecule/cm³


- Rate constant (for indirect photolysis): 0.0000000000007722 cm³/(molecule*sec)
- Degradation in % (for indirect photolysis): 50 after 20.8 day(s)


In deviation from the U.S. EPA AOPWIN calculation program the calculated half-life is based on a mean OH radical concentration (sensitiser for indirect photolysis) of 500,000 OH radicals/cm3 as a 24 h average.

Key value for chemical safety assessment

Additional information