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

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Substance: sec butylbenzene
CAS Number: 135-98-8
Assessor A: J Thornton, Golder Associates
Assessor B: N Dixon, Worley Parsons
Final Review: Panel/SF
Chemical Formula:
C6H5CH(CH3)C2H5
Phase at Ambient
Tempertaure
Liquid Date: 16/04/2009
Date: 16/04/2009
Date: 28/08/2009
http://srdata.nist.gov/solubility/
Property Units Calculated Value
Adopted Value Ref. Temp (C) Rationale
References
A
HOWARD, 1990
B
C
LIDE, 2008 MACKAY et al, 2006
D
MERCK, 2006
http://webboK.nist.gov/chemistry/
E F G
MONTGOMERY, 2007
MONTGOMERY, 1997
NIST, 2005
http://cs3-hq.oecd.org/scripts/hpv/
H
OECD, 2000
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) 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)
Required Parameters
Relative Molecular Mass
g mol -1
n/a
134.218
n/a
Median value in consistent
range.
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
Average n/a 134.218 n/a 134.218 n/a 134.218 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 134.218 134.218 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
Ref. Temp (C)
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 1.89E+03 25 1.60E+03 25 1.16E+03 25 25 1.27E+03 25
no data no data 1.89E+00 1.89E+03 1.40E+03 1400 1.14E-02 1155.105 no data no data 1.39E+03 no data no data
1838 1838 1.15E+03
Henry's Law Constant (HLC)
Pa m3 mol-1
n/a
1.89E+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 25 1.40E+01 25 2.33E+01 25 7.37E+01 25 2.00E+01 10
no data no data 1.40E-02 14 3.09E+01 3.09E+01 no data no data 1.76E+01 1.76E+01 no data no data 2.00E+01 2.00E+01 no data no data
17.6 1.76E+01 309 3.09E+02
Solubility (S) 10 oC where
possible. (Use unit converter
if source provides different
units)
mg/L
n/a
1.40E+01 25
Only source at 10 degrees
(NIST) reported 20 mg/L
but inconsistent with 25
degrees C data. No
consistent range so most
recent value from 25
degrees C data adopted.
25
25
25
25
10
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
4.46E+02
n/a
Central value from a
consistent range
Average #VALUE! n/a 4.46E+02 n/a 4.47E+02 n/a 4.47E+02 n/a 4.46E+02 n/a #VALUE! n/a 4.46E+02 n/a #VALUE! n/a
no data #VALUE! n/a 173.3 446.45 n/a 174 447.15 n/a 173.5 446.65 n/a 173.34 446.49 n/a no data #VALUE! n/a 446 446.00 n/a no data #VALUE! 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
1.92E+02
n/a
Median value in consistent
range.
Average n/a 1.90E+02 n/a 1.982E+02 n/a 1.90E+02 n/a 1.9405E+02 n/a n/a n/a n/a
no data no data n/a -82.7 190.45 n/a -75 198.15 n/a -82.7 190.45 n/a -75.5 197.65 n/a no data no data n/a no data no data n/a no data no data n/a
n/a -82.7 190.45
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
Dimensionless
n/a 4.57
n/a
single source
Average n/a n/a n/a n/a 4.57E+00 n/a n/a n/a n/a
no data no data n/a no data no data n/a no data no data n/a no data no data n/a 4.57 4.57 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
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 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
Molar Volume
(Le Bas method)
cm3 mol-1
n/a
1.85E+02
n/a
single source
cm3 mol-1 cm3 mol-1 Ref. Temp (C)
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
Average 1.85E+02 n/a
184.8 184.80 n/a
n/a
Enthalpy of Vaporisation at
normal boiling point (EVNBP)
J Mol-1
39740.31742
3.97E+04
Normal
Chemical
Boiling Point
Calculated Value
KJ mol-1 J Mol-1 KJ mol-1 J Mol-1 KJ mol-1 J Mol-1 Ref. Temp (C)
Average 4.83E+04
n/a
n/a
n/a
no data no data no data no data n/a
n/a
n/a
n/a
n/a
n/a
n/a
n/a
n/a 47.99 47990
Normal
Normal
Normal Boiling
48.6 48600
Boiling
Boiling
Point
Point
Point
n/a
n/a
n/a
K K Ref. Temp (C)
o C K Ref. Temp (C) K K Ref. Temp (C) o C K Ref. Temp (C)
Chemical Critical Point
Average 6.53E+02 n/a n/a n/a n/a
temperature
K
650.9018071 650.9
n/a
Calculated Value
n/a
n/a
n/a n/a n/a
n/a
n/a
n/a
n/a
n/a
n/a
n/a
652.5 652.50 n/a no data no data n/a no data no data n/a no data no data n/a
(ambient pressure)
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 2.99E+01 not given
30.25 29.85442882 no data no data
Critical Pressure atm 28.90122254 28.90 not given Calculated value 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
not given
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
Recommende
Rationale Property Units Calculated Value d Literature
Value
Rationale Property Units Calculated Value
Recommende
d Literature
Value
Recommende
Rationale Property Units Calculated Value d Literature
Value
Rationale
Air-water partition
coefficient at ambient soil
temperature
cm 3 .cm -3 2.757E-01 n/a
Estimated from
parameters above
using Clapyron
relationship or
direct calculation
Vapour pressure at
ambient soil
temperature
Pa 88.40549908 n/a
Estimated from
parameters above
using Grain-Watson
method
Diffusion
coefficient in air
m 2 .s -1 6.03E-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 3.80 n/a
Estimated from
parameters above
using equation in
Table 2.12 of SR7
(Page 1 of 1) (EIC proforma sec butylbenzene.xls 28/08/2009)