Reaction product of n-nonanoic acid (C9), n-heptanoic acid (C7), n-pentanoic acid (C5), mixed tetraesters with pentaerythritol, and 3,5,5-trimethylhexanoic 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:

key study

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: Validated QSAR model. Calculation for main component of Pentaerythritol tetraesters of n-decanoic, n-heptanoic, n-octanoic and n-valeric acids

Justification for type of information:

QSAR prediction: migrated from IUCLID 5.6

Principles of method if other than guideline:

Calculation based on AOPWIN v1.92, Estimation Programs Interface Suite™ for Microsoft® Windows v 4.10. US EPA, United States Environmental Protection Agency, Washington, DC, USA.

GLP compliance:

no

Estimation method (if used):

PHOTOCHEMICAL REACTION WITH OH RADICALS
- Concentration of OH radicals: 0.5E+06 radicals/cm3
- Degradation rate constant: 47.9545 E-12 cm3/molecule-sec
- Temperature for which rate constant was calculated: 25 °C
- Computer programme: AOPWIN v1.92

Key result

DT50:

8.03 h

Test condition:

calculation based on a 24 h day

For detailed describtion on the model and its applicability, see "Any other information on materials and methods incl. tables". The estimation is based on a 24 hour day.

Reference 2

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: Validated QSAR model. Calculation for main component of Pentaerythritol tetraesters of n-decanoic, n-heptanoic, n-octanoic and n-valeric acids

Justification for type of information:

QSAR prediction: migrated from IUCLID 5.6

Principles of method if other than guideline:

Calculation based on AOPWIN v1.92, Estimation Programs Interface Suite™ for Microsoft® Windows v 4.10. US EPA, United States Environmental Protection Agency, Washington, DC, USA.

GLP compliance:

no

Estimation method (if used):

PHOTOCHEMICAL REACTION WITH OH RADICALS
- Concentration of OH radicals: 0.5E+06 radicals/cm3
- Degradation rate constant: 19.6936 E-12 cm3/molecule-sec
- Temperature for which rate constant was calculated: 25 °C
- Computer programme: AOPWIN v1.92

Key result

DT50:

19.552 h

Test condition:

calculation based on a 24 h day

For detailed describtion on the model and its applicability, see "Any other information on materials and methods incl. tables". The estimation is based on a 24 hour day.

Description of key information

Phototransformation in air is not relevant due to low vapour pressure (< 0.0001 Pa).

Additional information

HATCOL 1765

Based on an estimation AOPWIN v1.92 for the main components, pentaerythritol tetraesters of n-decanoic, n-heptanoic, n-octanoic and n-valeric acids (CAS-No. 68424-31-7) is susceptible to indirect photodegradation in air. The estimated half time for the reaction with OH-radicals is 0.335 – 0.815 days (24 hr day; OH-concentration 0.5E+06 OH/cm. However, indirect photodegradation in air is not a relevant route since the substance is not likely to be present in the atmosphere due to the low vapor pressure (<0.0001Pa). As this study is not a standard information requirement in REACh and there is no indication from the Chemical Safety Assessment (CSA) on the need to investigate further the fate and behavior of the substance, no further testing is considered necessary for the substance.