Soil Generic Assessment Criteria for Human Health Risk ... - ESdat

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Substance: tert butylbenzene
CAS Number: 98-06-6
Assessor A: J Thornton, Golder Associates
Assessor B: N Dixon, Worley Parsons Final Review: Panel/SF
Chemical Formula:
C10H14
Phase at Ambient
Tempertaure
Liquid
Date: 16/04/2009
Date: 06/05/2009
Date: 28/08/2009
http://srdata.nist.gov/solubility/
Property
Units
Calculated Value
Adopted Value
Ref. Temp (C)
Rationale
References
A
HOWARD, 1990
B
LIDE, 2008
C
MACKAY et al, 2006
D
MERCK, 2006
Source Units SR7 Units Ref. Temp (C) Source Units SR7 Units Ref. Temp (C) Source Units SR7 Units Ref. Temp (C) Source Units SR7 Units
Ref. Temp
(C)
E
MONTGOMERY, 2007
F
MONTGOMERY, 1997
Source Units SR7 Units Ref. Temp (C) Source Units SR7 Units
Ref. Temp
(C)
http://webboK.nist.gov/chemistry/
http://cs3-hq.oecd.org/scripts/hpv/
G
H
NIST, 2005
OECD, 2000
Source Units SR7 Units Ref. Temp (C) Source Units SR7 Units
Ref. Temp
(C)
Required Parameters
Relative Molecular Mass g mol -1 n/a 134.218
n/a
Most values are the
same, most accurate
g mol -1 g mol -1
Ref. Temp (C)
g mol -1 g mol -1
Ref. Temp (C)
g mol -1 g mol -1
Ref. Temp (C)
g mol -1 g mol -1
Ref. Temp (C)
g mol -1 g mol -1
Ref. Temp (C)
g mol -1 g mol -1
Ref. Temp (C)
g mol -1 g mol -1
Ref. Temp (C)
g mol -1 g mol -1
Ref. Temp (C)
Average n/a 134.218 n/a 134.218 n/a 134.22 n/a 134.22 n/a n/a 134.22 n/a n/a
no data no data n/a 134.218 134.218 n/a 134.218 134.218 n/a 134.22 134.22 n/a 134.22 134.22 n/a no data no data n/a 134.22 134.22 n/a no data no data n/a
atm m3 mol-1 Pa m3 mol-1 Ref. Temp (C) KPa m3 mol-1 Pa m3 mol-1 Ref. Temp (C) Pa m3 mol-1 Pa m3 mol-1 Ref. Temp (C) n/a n/a n/a atm m3 mol-1 Pa m3 mol-1 Ref. Temp (C) atm m3 mol-1 Pa m3 mol-1 Ref. Temp (C) mol kg-1 bar-1 Pa m3 mol-1 Ref. Temp (C) atm m3 mol-1 Pa m3 mol-1 Ref. Temp (C)
Geomean 25 1.28E+03 25 1.25E+03 25 1.19E+03 25 25 1.19E+03 25
no data no data 1.28E+00 1.28E+03 1.20E+03 1200 1.17E-02 1185.5025 no data no data 1.19E+03 no data no data
1300 1300 1.18E+03
Henry's Law Constant
(HLC)
Pa m3 mol-1
n/a
1.28E+03
25
No consistent range,
value from most recent
source adopted
25
25
25
n/a
n/a
n/a
25
25
25
mg/L mg/L Ref. Temp (C) g/L mg/L Ref. Temp (C) mg/L mg/L Ref. Temp (C) mg/L mg/L Ref. Temp (C) mg/L mg/L Ref. Temp (C) mg/L mg/L Ref. Temp (C) mg/L mg/L Ref. Temp (C) mg/L mg/L Ref. Temp (C)
Geomean 3.20E+01 25 3.17E+01 25 2.95E+01 25 3.17E+01 25
no data no data 3.20E-02 32 3.40E+01 3.40E+01 no data no data 2.95E+01 2.95E+01 no data no data 3.40E+01 3.40E+01 no data no data
29.5 2.95E+01 29.5 2.95E+01
Solubility (S) 10 oC where
possible. (Use unit
converter if source
provides different units)
mg/L
n/a
2.73E+01
25
Median value of
consistent range
25
25
25
25
o C K Ref. Temp (C) o C K Ref. Temp (C) o C K Ref. Temp (C) o C K Ref. Temp (C) o C K Ref. Temp (C) o C K Ref. Temp (C) K K Ref. Temp (C) o C K Ref. Temp (C)
Chemical Boiling Point
(ambient pressure)
K
n/a
4.42E+02
n/a
Median value from a
consistent range.
Average n/a 4.42E+02 n/a 4.42E+02 n/a 4.42E+02 n/a 4.42E+02 n/a n/a 4.42E+02 n/a n/a
no data no data n/a 169.1 442.25 n/a 169 442.15 n/a 168.5 441.65 n/a 169.15 442.30 n/a no data no data n/a 442 442.00 n/a no data no data n/a
n/a n/a n/a n/a n/a n/a n/a n/a
n/a n/a n/a n/a n/a n/a n/a n/a
o C K Ref. Temp (C)
o C K Ref. Temp (C)
o C K Ref. Temp (C)
o C K Ref. Temp (C)
o C K Ref. Temp (C)
o C K Ref. Temp (C) K K Ref. Temp (C)
o C K Ref. Temp (C)
Chemical Melting Point
(ambient pressure)
K
n/a
2.15E+02
n/a
Median value from a
consistent range.
Average Insert Values n/a 2.15E+02 n/a 1.982E+02 n/a 2.15E+02 n/a 2.1535E+02 n/a Insert Values n/a Insert Values n/a Insert Values n/a
n/a -57.8 215.35 n/a -75 198.15 n/a -58 215.15 n/a -57.8 215.35 n/a n/a n/a n/a
n/a
n/a
n/a n/a n/a n/a n/a n/a n/a n/a
n/a n/a n/a n/a n/a n/a n/a n/a
Dimensionless Dimensionless Ref. Temp (C) Dimensionless Dimensionless Ref. Temp (C) Dimensionless Dimensionless Ref. Temp (C) Dimensionless Dimensionless Ref. Temp (C) Dimensionless Dimensionless Ref. Temp (C) Dimensionless Dimensionless Ref. Temp (C) Dimensionless Dimensionless Ref. Temp (C) Dimensionless Dimensionless Ref. Temp (C)
Log Octanol - Water
Coefficient
Molar Volume
(Le Bas method)
Enthalpy of Vaporisation at
normal boiling point
(EVNBP)
Dimensionless
cm3 mol-1
J Mol-1
n/a
n/a
37728.14046
4.11
1.85E+02
3.77E+04
n/a
n/a
Normal
Chemical
Boiling Point
Median value from
consistent range
single source
Calculated Value
Average n/a 4.11E+00 n/a 4.12E+00 n/a n/a 4.09E+00 n/a n/a n/a n/a
no data no data n/a 4.11 4.11 n/a 4.11 4.11 n/a no data no data n/a 4.11 4.11 n/a no data no data n/a no data no data n/a no data no data n/a
n/a n/a 4.07 4.07 n/a n/a 4.07 4.07 n/a n/a n/a n/a
n/a n/a 4.25 4.25 n/a n/a n/a n/a n/a n/a
n/a n/a 4.49 4.49 n/a n/a n/a n/a n/a n/a
n/a n/a 4.11 4.11 n/a n/a n/a n/a n/a n/a
n/a n/a 4.11 4.11 n/a n/a n/a n/a n/a n/a
n/a n/a 3.73 3.73 n/a n/a n/a n/a n/a n/a
n/a n/a n/a n/a n/a n/a n/a n/a
n/a n/a n/a n/a n/a n/a n/a n/a
n/a n/a n/a n/a n/a n/a n/a n/a
n/a n/a n/a n/a n/a n/a n/a n/a
cm3 mol-1 cm3 mol-1 Ref. Temp (C)
Average n/a n/a n/a n/a
n/a
n/a 1.85E+02 n/a
n/a
n/a
n/a
n/a
n/a
n/a
n/a
n/a
n/a
n/a n/a n/a
n/a n/a
n/a
184.8 184.80 n/a
KJ mol-1 J Mol-1 KJ mol-1 J Mol-1 KJ mol-1 J Mol-1 Ref. Temp (C)
Average 4.79E+04
no data no data no data no data 47.72 47720
n/a
n/a
n/a
Normal Boiling
Point
Normal Boiling
Point
n/a
n/a n/a n/a
n/a
n/a
n/a
n/a
n/a
48.1 48100
Normal Boiling
Point
n/a
n/a
n/a
Chemical Critical Point
temperature
(ambient pressure)
K 652.9823193 653.0
n/a
Calculated Value
Critical Pressure atm 28.90122254 28.90 not given Calculated Value
K K Ref. Temp (C) o C K Ref. Temp (C) K K Ref. Temp (C) o C K Ref. Temp (C)
Average 6.48E+02 n/a n/a n/a n/a
n/a
n/a
n/a n/a n/a
n/a
n/a
n/a
n/a
n/a
n/a
n/a
647.5 647.50 n/a no data no data n/a no data no data n/a no data no data n/a
n/a n/a n/a n/a
n/a n/a n/a n/a
Bar Atmosph Ref. Temp (C) Bar Atmosph Ref. Temp (C)
Average 2.86E+01 not given
29 28.62077473 no data no data
n/a
n/a
n/a
not given
n/a n/a
n/a
n/a n/a
n/a n/a
n/a n/a
n/a n/a n/a n/a
n/a
n/a
Calcuated parameters for input to CLEA model (UPDATED FROM THE SPREADSHEET TOOL)
Property Units Calculated Value
Recommended
Literature Value
Rationale Property Units Calculated Value
Recommended
Literature Value
Rationale Property Units Calculated Value
Recommended
Literature Value
Rationale Property Units
Calculated
Value
Recommended
Literature Value
Rationale Property Units
Calculated
Value
Recommended
Literature Value
Rationale
Air-water partition
coefficient at ambient soil
temperature
cm 3 .cm -3 1.998E-01 n/a
Estimated from
parameters
above using
Clapyron
relationship or
direct calculation
Vapour pressure at
ambient soil
temperature
Pa 143.5025549 n/a
Estimated from
parameters
above using
Grain-Watson
method
Diffusion
coefficient in air
m 2 .s -1 6.04E-06 n/a
Estimated from
parameters
above using
Wilkie-Lee
method
Diffusion
coefficient in
water
m 2 .s -1 4.52E-10 n/a
Estimated from
parameters
above using
Hayduk and
Laudie method
Organic
carbon-water
partition
coefficient
Log cm 3 .g -1 3.43 n/a
Estimated from
parameters
above using
equation in
Table 2.12 of
SR7
(Page 1 of 1) (EIC proforma tert butylbenzene.xls 28/08/2009)