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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.

Diss Factsheets

Environmental fate & pathways

Phototransformation in air

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Administrative data

Link to relevant study record(s)

Reference
Endpoint:
phototransformation in air
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
2017
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
Qualifier:
no guideline followed
Principles of method if other than guideline:
Calculation using AOPWIN v.1.92 included in EPISuite v 4.11, 2000 - 2012
EPI Suite was developed by the EPA's Office of Pollution Prevention Toxics and Syracuse Research Corporation (SRC), Coyright 2000-2012 U.S. Environmental Protection Agency
GLP compliance:
no
Estimation method (if used):
Calculated using AOPWIN v.1.92 included in EPISuite v 4.11, 2000 - 2012
Light source:
other: Not applicable - Calculation method
Details on light source:
Not applicable - Calculation method
Details on test conditions:
Sensitiser (for indirect photolysis): OH
Sensitiser concentration: 500,000 molecule/cm³, 24 h/d
Reference substance:
no
% Degr.:
50
Sampling time:
35.5 h

1) Defined Endpoint: Rate constant for the atmospheric, gas-phase reaction between photochemically produced hydroxyl radicals and organic chemicals at 25°C.

2) Unambiguous algorithm: The molecule is separated into distinct fragments. The reaction rate constant for hydroxyl radicals are the summation of the following mechanisms:

Hydrogen Abstraction = 0.0000 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 =10.8423 E-12 cm3/molecule-sec

Addition to Fused Rings = 0.0000 E-12 cm3/molecule-sec

** Designates Estimation(s) Using ASSUMED Value(s)

As depending on the structure of the substance, OH-radicals generally react by one or more of the above mentioned pathways, the result of 0.0000 E-12 cm3/molecule-sec for each mechanism indicate that these mechanisms are not relevant for the substance of interest. An "assumed value" is applied, showing that a structure fragment that has not been assigned a numeric value by the developer of the estimation methods used by AOPWIN or derived explicitly from experimental values.

OH Addition to Aromatic Rings Calculation:

Most negative Es+ = -0 .200

Log Kar = -11.71 - 1.34(Es+) cm3/molecule-sec

Ring #1 Kar = 3.6141 E-12 cm3/molecule-sec

Ring #2 Kar = 3.6141 E-12 cm3/molecule-sec

Ring #3 Kar = 3.6141 E-12 cm3/molecule-sec

TOTAL Kar = 10.8423 E-12 cm3/molecule-sec

Note: The bimolecular rate constant karom is expressed as Kar by the program

Validity criteria fulfilled:
yes
Remarks:
accepted calculation method
Conclusions:
Based on the assumption of a 24h-day and a concentration of 0.5x10E6 OH/cm3 the calculated half-life of TPP is 35.5 hours
Executive summary:

Using the AOP Program v.1.92 implemented in EPI Suite the half-life of TPP was estimated to be 35.5 h related to the atmospheric oxidation (based on the assumption of a 24h-day and a concentration of 5x10E5 OH/cm3).

Description of key information

A calculation based on a 24 hour-day and a concentration of 5x10E5 OH/cm3 gave a half-life of TPP of 35.5 hours

Key value for chemical safety assessment

Half-life in air:
35.5 h
Degradation rate constant with OH radicals:
0 cm³ molecule-1 s-1

Additional information