Pyridine-2-thiol 1-oxide, sodium salt

Phototransformation in air

Administrative data

Endpoint:

phototransformation in air

Type of information:

calculation (if not (Q)SAR)

Remarks:

Migrated phrase: estimated by calculation

Adequacy of study:

key study

Reliability:

1 (reliable without restriction)

Data source

Reference

Reference Type:

study report

Title:

Unnamed

Year:

2007

Materials and methods

Principles of method if other than guideline:

Not applicable; model calculation according to the Atkinson calculation method.

GLP compliance:

no

Remarks:

Not relevant

Test material

Test material information

Constituent 1

Reference substance name:

Pyridine-2-thiol 1-oxide, sodium salt

EC Number:

223-296-5

EC Name:

Pyridine-2-thiol 1-oxide, sodium salt

Cas Number:

3811-73-2

Molecular formula:

C5H5NOS.Na

IUPAC Name:

sodium (1-oxo-1λ⁵-pyridin-2-yl)sulfanide

Study design

Estimation method (if used):

-Atkinson calculation method
-AOPWIN (Atmospheric Oxidation Program v1.91

Results and discussion

Any other information on results incl. tables

The total OH radical reaction rate constant (k_OH) is given by:

k_OH=    k (H-atom abstraction from C-H and O-H bonds)

               + k (OH radical addition to aromatic rings)

               + k (OH radical addition to fused rings)

               + k (OH radical interaction with N-, S- and OH-containing groups)

 

For Sodium pyrithione k_OHis:

 

k_OH= k (H-atom abstraction from C-H and O-H bonds) + k (OH radical interaction with N-, S- and OH-containing groups) + k (OH radical addition to aromatic rings) + k (OH radical addition to fused rings)

 

The hydrogen abstraction (H-atom abstraction from C-H bonds) has a value of

               k = 0.0000 cm³molecule^-1sec^-1(no hydrogen abstraction).

 

The OH radical interaction with N- and OH-containing groups has a value of

               k = 0.0000 × 10^-12cm³molecule^-1sec^-1(aromatic nitrogen).

 

The OH radical addition to aromatic rings has a value of

k = 2.3854 × 10^-12cm³molecule^-1sec^-1

 

The OH radical addition to fused rings has a value of

k = 0.000 × 10^-12cm³molecule^-1sec^-1

 

The overall OH rate constant is estimated to be:

 

               k_OH= 2.3854 × 10^-12cm³molecule^-1sec^-1.

The tropospherical half life is calculated from the overall OH radical reaction rate constant using the equation:

 

t1/2 = ln2/KOH x [OH]

[OH] = the model default OH radical concentration in the troposphere of 1.5 x 10⁶molecule-cm³(12 hours irradiation per day).

 

For zinc pyrithione the calculated tropospherical half life is:

0.693/(2.3854E-12 x 1.5E6) = 193678 seconds = 53.8 hours

 

Applicant's summary and conclusion

Conclusions:

Sodium pyrithione degrades quickly in the atmosphere by reaction with OH radicals, having a half life of 53.8 hours. Considering that sodium pyrithione is non-volatile (vapour pressure <4.6 x 10exp-5 Pa), significant pollution of the air by the use of sodium pyrithione can be excluded. The information contained within this robust summary document comes from studies which are in the ownership of Arch Chemicals Inc. and which are protected in several regions globally. This information may not be used for any purpose other than in support of the Chemical safety Report submitted by Arch Chemicals Inc. under Regulation EC 1907/2006.