Registration Dossier

Diss Factsheets

Administrative data

Endpoint:
phototransformation in air
Type of information:
calculation (if not (Q)SAR)
Adequacy of study:
supporting study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method

Data source

Materials and methods

GLP compliance:
no

Test material

Constituent 1
Chemical structure
Reference substance name:
2,4,6-tri-sec-butylphenol
EC Number:
227-572-6
EC Name:
2,4,6-tri-sec-butylphenol
Cas Number:
5892-47-7
Molecular formula:
C18H30O
IUPAC Name:
2,4,6-tris(butan-2-yl)phenol
Details on test material:
SMILES : c1(C(C)CC)cc(C(C)CC)cc(C(C)CC)c1O

Study design

Estimation method (if used):
Calculation done with EPIWIN v 4.1 AOP Program (v1.92)

Results and discussion

Dissipation half-life of parent compound
DT50:
0.36 d

Any other information on results incl. tables

AOP Program (v1.92) Results:

===========================

SMILES : c1(C(C)CC)cc(C(C)CC)cc(C(C)CC)c1O

MOL FOR: C18 H30 O1

MOL WT : 262.44

------------------- SUMMARY (AOP v1.92): HYDROXYL RADICALS (25 deg C) --------

Hydrogen Abstraction = 11.6087 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 = 17.9250 E-12 cm3/molecule-sec

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

OVERALL OH Rate Constant = 29.6738 E-12 cm3/molecule-sec

HALF-LIFE = 0.360 Days (12-hr day; 1.5E6 OH/cm3)

HALF-LIFE = 4.325 Hrs

Applicant's summary and conclusion

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