Phenethylamine

Phototransformation in air

Administrative data

Endpoint:

phototransformation in air

Type of information:

(Q)SAR

Adequacy of study:

key study

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

Remarks:

As the substance is an aliphatic amine, it is probably within the application domain of the model

Justification for type of information:

1. SOFTWARE
Estimation Programs Interface (EPI) Suite for Microsoft Windows, v4.11 (US EPA, 2012)

2. MODEL (incl. version number)
AOP v1.92

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See section 'Test Material'.

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached QMRF.

5. APPLICABILITY DOMAIN
See attached QPRF.

6. ADEQUACY OF THE RESULT
- The model is scientifically valid (see attached QMRF).
- The model estimates the phototransformation in air for the uncharged molecule at 25°C. This information is not required under REACH, but can be used in environmental exposure assessment regarding environmental fate (see also attached QPRF).
- See attached QPRF for reliability assessment.

Data source

Reference

Reference 1

Reference Type:

other: EPIWIN calculation

Title:

Unnamed

Year:

2016

Report date:

2016

Reference 2

Reference Type:

other: Estimation software

Title:

Estimation Programs Interface Suite for Microsoft Windows, v4.11

Author:

US-EPA

Year:

2012

Bibliographic source:

United States Environmental Protection Agency, Washington, DC, USA; November 2012

Materials and methods

Test guideline

Qualifier:

no guideline followed

Principles of method if other than guideline:

Calculation using AOPWIN v1.92

GLP compliance:

no

Test material

Test material information

Constituent 1

Reference substance name:

Phenethylamine

EC Number:

200-574-4

EC Name:

Phenethylamine

Cas Number:

64-04-0

Molecular formula:

C8H11N

IUPAC Name:

2-phenylethanamine

Study design

Estimation method (if used):

PHOTOCHEMICAL REACTION WITH OH RADICALS
- Concentration of OH radicals: 500000
- Degradation rate constant: 204.43 E-12 cm³/molecule-sec
- Temperature for which rate constant was calculated: 25 °C
- Computer programme: SRC AOP v1.92
- Calculated t 1/2 is based on a 24 h day

Results and discussion

Dissipation half-life of parent compound

Key result

DT50:

10.22 h

Test condition:

half-life calculated for the following conditions: sensitizer for indirect photolysis: OH; 0.5 E06 OH/cm³, 24h day

Remarks on result:

other: As the substance is an aliphatic amine, it is probably within the application domain of the model

Degradation rate constant

Key result

Reaction with:

OH radicals

Rate constant:

37.678 cm³ molecule-1 s-1

Remarks on result:

other: As the substance is an aliphatic amine, it is probably within the application domain of the model

Any other information on results incl. tables

Estimate refers to the uncharged molecule.

Hydrogen Abstraction	11.8328 E-12 cm3/molecule-sec
Reaction with N, S and -OH	21.0000 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	4.8451 E-12 cm3/molecule-sec
Addition to Fused Rings	0.0000 E-12 cm3/molecule-sec
OVERALL OH Rate Constant	37.6779 E-12 cm3/molecule-sec
HALF-LIFE	0.426 Days (24-hr day; 0.5E6 OH/cm3)
HALF-LIFE	10.220 Hrs