Dodecylbenzenesulphonic acid

Phototransformation in air

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

phototransformation in air

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification

Justification for type of information:

QSAR prediction: Model considered valid by OECD

Qualifier:

no guideline required

Principles of method if other than guideline:

QSAR model, EPI Suite v 4.1/Aopwin v1.92

GLP compliance:

no

Remarks:

not applicable

Estimation method (if used):

PHOTOCHEMICAL REACTION WITH OH RADICALS - assumed reaction conditions used in model:
- Concentration of OH radicals:1.5E6 per cm3
- Temperature for which rate constant was calculated: 25C
- Computer programme: AOPWIN v1.92

Light source:

sunlight

Preliminary study:

Using the AOPWIN QSAR model, the photochemical degradation rate of Dodecylbenzenesulphonic acid in the atmosphere is 16.3582 E-12 cm3/molecule-sec, with a resultant predicted half live of 7.846 Hrs (0.654 Days (12-hr day; 1.5E6 OH/cm3))
OVERALL OH Rate Constant = 16.3582 E-12 cm3/molecule-sec
HALF-LIFE = 0.654 Days (12-hr day; 1.5E6 OH/cm3)
HALF-LIFE = 7.846 Hrs

Reaction with:

OH radicals

Rate constant:

0 cm³ molecule-1 s-1

Transformation products:

no

Results with reference substance:

OVERALL OH Rate Constant = 16.3582 E-12 cm3/molecule-sec
HALF-LIFE = 0.654 Days (12-hr day; 1.5E6 OH/cm3)
HALF-LIFE = 7.846 Hrs

Hydrogen Abstraction      = 15.1824 E-12 cm3/molecule-sec

Reaction with N, S and -OH =  0.1400 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 =  1.0359 E-12 cm3/molecule-sec

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

 

  OVERALL OH Rate Constant = 16.3582 E-12 cm3/molecule-sec

  HALF-LIFE =    0.654 Days (12-hr day; 1.5E6 OH/cm3)

  HALF-LIFE =    7.846 Hrs

Validity criteria fulfilled:

yes

Remarks:

The photochemical degradation rate of Dodecylbenzenesulphonic acid in the atmosphere is 16.3582 E-12 cm3/molecule-sec, with a resultant predicted half live of 7.846 Hrs (0.654 Days (12-hr day; 1.5E6 OH/cm3))

Conclusions:

Using the AOPWIN QSAR model, the photochemical degradation rate of Dodecylbenzenesulphonic acid in the atmosphere is 16.3582 E-12 cm3/molecule-sec, with a resultant predicted half live of 7.846 Hrs (0.654 Days (12-hr day; 1.5E6 OH/cm3))

Executive summary:

Using the AOPWIN QSAR model, the photochemical degradation rate ofDodecylbenzenesulphonic acidin the atmosphere is16.3582 E-12 cm3/molecule-sec, with a resultant predicted half live of 7.846  Hrs (0.654 Days (12-hr day; 1.5E6 OH/cm3))

Reference 2

Endpoint:

phototransformation in air

Data waiving:

other justification

Justification for data waiving:

other:

Description of key information

Using the AOPWIN QSAR model, the photochemical degradation rate of Dodecylbenzenesulphonic acid in the atmosphere is 16.3582 E-12 cm3/molecule-sec, with a resultant predicted half live of  7.846   Hrs (0.654 Days (12-hr day; 1.5E6 OH/cm3))
  
If released to air, a vapor pressure of 0.0000000000793 mm Hg at 25 deg C (0.0000000000793 mm Hg is equivalent to vapour pressure of 1.06E-008 Pa ) indicates that Dodecylbenzenesulphonic acid will exist solely as a vapor in the atmosphere. Vapor-phase Dodecylbenzenesulphonic acid will be degraded in the atmosphere by reaction with photochemically-produced hydroxyl radicals; the half-life for this reaction in air is estimated to be 0.654 days, calculated from its rate constant of  16.3582 E-12 cm3/molecule-sec at 25 deg. 
Dodecylbenzenesulphonic acid do not contain chromophores that absorb at wavelengths >290 nm and therefore Dodecylbenzenesulphonic acid is not expected to be susceptible to direct photolysis by sunlight.
 

Key value for chemical safety assessment

Half-life in air:

0.654 d

Degradation rate constant with OH radicals:

0 cm³ molecule-1 s-1

Additional information

Using the AOPWIN QSAR model, the photochemical degradation rate of Dodecylbenzenesulphonic acidin the atmosphere is16.3582 E-12 cm3/molecule-sec, with a resultant predicted half live of 7.846  Hrs (0.654 Days (12-hr day; 1.5E6 OH/cm3))

 

  OVERALL OH Rate Constant = 16.3582 E-12 cm3/molecule-sec

  HALF-LIFE =    0.654 Days (12-hr day; 1.5E6 OH/cm3)

  HALF-LIFE =    7.846 Hrs

Dodecylbenzenesulfonic acid has low vapor pressure (1.06E-008 Pa) indicating significant amounts of dodecylbenzenesulfonic acid are unlikely to be present in the atmosphere for photodegradation. The estimated half-life is about 7.8 hours (OH rate constant 16.36x10^-12cm³/ molecule-sec) with the AOPWIN (US EPA, 2011).

If released to air, a vapor pressure of 0.0000000000793 mm Hg at 25 deg C (0.0000000000793 mm Hg is equivalent to vapour pressure of 1.06E-008 Pa ) indicates significant amounts of dodecylbenzenesulfonic acid are unlikely to be present in the atmosphere for photodegradation and therefore Dodecylbenzenesulphonic acid is not expected to be susceptible to direct photolysis by sunlight.