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Administrative data

Endpoint:
distribution modelling
Type of information:
calculation (if not (Q)SAR)
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Estimated by calculation

Data source

Reference
Reference Type:
other: Model
Title:
Unnamed
Year:
2002
Report date:
2002

Materials and methods

Model:
calculation according to Mackay, Level III
Calculation programme:
Level III
Fugacity-Based Multimedia Environmental Model
Copyright Trent University - 2002
Version 2.70
Released March 2002
Release year:
2 002
Media:
air - biota - sediment(s) - soil - water

Test material

Constituent 1
Chemical structure
Reference substance name:
2,4-di-tert-butylphenol
EC Number:
202-532-0
EC Name:
2,4-di-tert-butylphenol
Cas Number:
96-76-4
Molecular formula:
C14H22O
IUPAC Name:
2,4-di-tert-butylphenol
Test material form:
solid

Results and discussion

Percent distribution in media

Air (%):
0.007
Water (%):
2.48
Soil (%):
72.1
Sediment (%):
25.4
Susp. sediment (%):
0
Biota (%):
0
Aerosol (%):
0

Any other information on results incl. tables

Model Input Values:-

CHEMICAL PROPERTIES

Chemical Type

1

Molar Mass

206.33

g/mol

Data Temperature

25

C

LogKow

4.8

Vapour Pressure

2.15

Pa

The Vapour Pressure is that of the chemical in the state (solid or liquid) corresponding to the data temperature.

Melting Point

56.8

C

Fugacity Ratio

0.484709306

Sub-cooled Liquid Vapour Pressure

4.435648

Pa

Water Solubility

33

g/m³

Henry's Law Constant

13.44271

Pa.m³/mol

Reaction Half-life

hours

days

 In Air

2.614

0.1089167

 In Water

1700

70.83334

 In Soil

17000

708.3333

 In Sediment

55000

2291.667

 In Suspended Particles

1700

70.83334

 In Fish

1700

70.83334

 In Aerosol

170

7.083333

The following emission rates were included in the model:-

Emission Rate of Chemical kg/h
 Into Air 1000
 Into Water 1000
 Into Soil 1000
 Into Sediment 1000

PHASE PROPERTIES

Z Value

Amount

Amount

Amount

Conc.

Conc.

Conc.

mol/m³.Pa

kg

mol

%

mol/m³

g/m³

ug/g

Air: Bulk

4.03E-04

2213.370421

10727.33

6.96E-03

1.80E-11

3.71E-09

3.13E-06

      Air Vapour

4.03E-04

2213.310542

10727.04

6.96E-03

1.80E-11

3.71E-09

3.13E-06

      Aerosol

545.6942

0.059877887

0.290204

1.88E-07

2.43E-05

5.02E-03

2.09E-03

Water: Bulk

7.92E-02

788007.8423

3819163

2.479511

1.50E-05

3.10E-03

3.10E-03

      Water

7.44E-02

739833.4222

3585680

2.327927

1.41E-05

2.91E-03

2.91E-03

      Sus. Particles

923.7155

45933.7244

222622.6

0.144533

0.175293

36.16829

15.07012

      Fish

225.2965

2240.669493

10859.64

7.05E-03

4.28E-02

8.821533

8.821533

Soil: Bulk

46.20817

22905024.23

1.11E+08

72.07195

3.90E-03

0.803685

0.535705

      Air

4.03E-04

39.99421263

193.8361

1.26E-04

3.40E-08

7.02E-06

5.92E-03

      Water

7.44E-02

11062.32398

53614.71

3.48E-02

6.27E-06

1.29E-03

1.29E-03

      Solid

92.37155

22893922.67

1.11E+08

72.03701

7.79E-03

1.606591

0.669413

Sediment: Bulk

37.00813

8085531.281

39187376

25.44158

0.308562

63.6656

49.73875

      Water

7.44E-02

13002.13025

63016.19

4.09E-02

6.20E-04

0.127974

0.127974

      Solid

184.7431

8072529.156

39124359

25.40067

1.540329

317.8161

132.4234

Applicant's summary and conclusion