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

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Substance: Propylbenzene
CAS Number: 103-65-1
Assessor A: Alan Wilson (ERM)
Assessor B: S. Clennell-Jones (WSP) Final Review Panel/SF
Phase at Ambient
Chemical Formula: C 9H 12 Liquid
Date: 19.05.2009
Date: 01.06.09
Date: 28.08.2009
http://srdata.nist.gov/solubility/
Tempertaure
Property Units Calculated Value
Required Parameters
Adopted Value
Ref. Temp (C)
Rationale
References
A
HOWARD, 1990
B
LIDE, 2008
Source Units SR7 Units Ref. Temp (C) Source Units SR7 Units
Ref. Temp
(C)
Source Units
C
D
E
F
MACKAY et al, 2006 MERCK, 2006
MONTGOMERY, 2007
MONTGOMERY, 1997
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)
http://webbook.nist.gov/chemistry/
Source Units
G
NIST, 2005
SR7 Units
Ref. Temp
(C)
http://cs3-hq.oecd.org/scripts/hpv/
H
OECD, 2000
Source Units
SR7 Units
Ref. Temp
(C)
Relative Molecular Mass g mol -1
n/a
120.191
n/a
Consistent Value
g -1 g -1 g -1 mol 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)
mol g mol -1
Ref. Temp (C)
g mol -1 g mol -1
Ref. Temp (C)
mol g mol -1
Ref. Temp (C)
Average Insert Values n/a 120.191 n/a 120.191 n/a 120.19 n/a 120.19 n/a Insert Values n/a 120.1916 n/a Insert Values n/a
n/a 120.191 120.191 n/a 120.191 120.191 n/a 120.19 120.19 n/a 120.19 120.19 n/a n/a 120.1916 120.1916 n/a 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)
Henry's Law Constant
(HLC)
Pa m3 mol-1
n/a
1.03E+03
25
Median Value From
Consistent Range
Geomean Insert Values 25 1.04E+03 25 1.09E+03 25 1.01E+03 25 Insert Values 25 9.54E+02 25 Insert Values 25
1.04E+00 1.04E+03 1062 1062 0.0108 1094.31 0.097 1034.03
1094 1094 0.00791 801.48075 0.09 1114.45
1034 1034 0.0116 1175.37 0.14 716.44
1102 1102 0.1 1003.01
25
25
1175 1175
25
n/a
n/a
n/a
25
25
25
25
Solubility (S) 10 oC where
possible. (Use unit
converter if source
provides different units)
mg/L n/a 54.10 10
Median Value From
Consistent Range at 10°C
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 Insert Values 5.20E+01 25 5.48E+01 10 Insert Values 5.34E+01 10 Insert Values 5.46E+01 25 Insert Values
5.20E-02 52 53.73 5.37E+01 53.72 5.37E+01 55 5.50E+01
55.96 5.60E+01 53 5.30E+01 70 7.00E+01
51 5.10E+01
45.2 4.52E+01
25
10
10
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 432.35
n/a
Median Value From a
Consistent Range
Average Insert Values n/a 4.32E+02 n/a 4.32E+02 n/a 4.32E+02 n/a 4.32E+02 n/a Insert Values n/a 4.32E+02 n/a Insert Values n/a
n/a 159.24 432.39 n/a 159.24 432.39 n/a 159.2 432.35 n/a 159.2 432.35 n/a n/a 432 432.00 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
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
173.55
n/a
Median Value From
Consistent Range
Average Insert Values n/a 1.74E+02 n/a 1.74E+02 n/a 1.74E+02 n/a 1.73E+02 n/a Insert Values n/a Insert Values n/a Insert Values n/a
n/a -99.6 173.55 n/a -99.6 173.55 n/a -99.2 173.95 n/a -99.5 173.65 n/a n/a n/a n/a
n/a n/a n/a n/a -101.75 171.40 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
3.69
n/a
Median Value From
Consistent Range
Average Insert Values n/a 3.69E+00 n/a 3.69E+00 n/a Insert Values n/a 3.68E+00 n/a Insert Values n/a Insert Values n/a Insert Values n/a
n/a 3.69 3.69 n/a 3.68 3.68 n/a n/a 3.68 3.68 n/a n/a n/a n/a
n/a n/a 3.57 3.57 n/a n/a 3.69 3.69 n/a n/a n/a n/a
n/a n/a 3.68 3.68 n/a n/a 3.69 3.69 n/a n/a n/a n/a
n/a n/a 3.66 3.66 n/a n/a 3.69 3.69 n/a n/a n/a n/a
n/a n/a 3.44 3.44 n/a n/a 3.69 3.69 n/a n/a n/a n/a
n/a n/a 3.691 3.69 n/a n/a 3.7 3.70 n/a n/a n/a n/a
n/a n/a 3.701 3.70 n/a n/a 3.72 3.72 n/a n/a n/a n/a
n/a n/a 3.72 3.72 n/a n/a 3.74 3.74 n/a n/a n/a n/a
n/a n/a 3.71 3.71 n/a n/a 3.44 3.44 n/a n/a n/a n/a
n/a n/a 3.63 3.63 n/a n/a 3.71 3.71 n/a n/a n/a n/a
n/a n/a 3.69 3.69 n/a n/a 3.72 3.72 n/a n/a n/a n/a
n/a n/a 3.89 3.89 n/a n/a 3.73 3.73 n/a n/a n/a n/a
n/a n/a 3.69 3.69 n/a n/a n/a n/a n/a n/a
n/a n/a 3.69 3.69 n/a n/a n/a n/a n/a n/a
n/a n/a 3.71 3.71 n/a n/a n/a n/a n/a n/a
n/a n/a 3.88 3.88 n/a n/a n/a n/a n/a n/a
n/a n/a 3.69 3.69 n/a n/a n/a n/a n/a n/a
n/a n/a 3.69 3.69 n/a n/a n/a n/a n/a n/a
n/a n/a 3.72 3.72 n/a n/a n/a n/a n/a n/a
Molar Volume
(Le Bas method)
Enthalpy of Vaporisation at
normal boiling point
(EVNBP)
cm3 mol-1
J Mol-1
n/a
38143.92761
170 n/a
3.81E+04
Normal
Chemical
Boiling Point
Single Value
Calculated value
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
n/a
Average 1.70E+02 n/a
170 170.00 n/a
KJ mol-1 J Mol-1 KJ mol-1 J Mol-1 KJ mol-1 J Mol-1 Ref. Temp (C)
Average Insert Values Insert Values 4.62E+04
n/a
n/a
n/a
n/a n/a n/a
n/a
n/a
n/a
n/a
n/a
n/a 46.24 46240
Normal
Normal
46.1 46100
Boiling
Boiling
46.22 46220
Point
Point
46.2 46200
K K Ref. Temp (C) o C K Ref. Temp (C) K K Ref. Temp (C)
o C K Ref. Temp (C)
Average 6.38E+02 n/a Insert Values n/a 6.39E+02 n/a Insert Values n/a
Chemical Critical Point
638.35 638.35 n/a n/a 638.4 638.40 n/a n/a
temperature
K 638.5093425 638.5
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
638.24 638.24
(ambient pressure)
638.36 638.36
n/a n/a 639.2 639.20 n/a n/a
n/a n/a 638.8 638.80 n/a n/a
Bar Atmosph Ref. Temp (C) Bar Atmosph Ref. Temp (C)
Average 3.16E+01 3.15E+01
32 31.58154453 32 31.5815445
Critical Pressure atm 31.77113553 31.77
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
32 31.5815445
n/a n/a n/a
31.7 31.2854676
Normal
Boiling
Point
n/a
n/a
n/a
Calcuated parameters for input to CLEA model (UPDATED FROM THE SPREADSHEET TOOL)
Property Units Calculated Value Ref. Temp (C) Rationale Property Units Calculated Value Ref. Temp (C) Rationale Property Units
Calculated
Value
Ref. Temp
(C)
Rationale Property Units
Calculated
Value
Ref. Temp
(C)
Rationale Property Units
Calculated
Value
Ref. Temp
(C)
Rationale
Air-water partition
coefficient at ambient soil
temperature
cm 3 .cm -3 0.169918509 10
Estimated from
parameters
above using
Clapyron
relationship or
direct calculation
Vapour pressure at
ambient soil
temperature
Pa 180.058 10
Estimated from
parameters above
using Grain-
Watson method
Diffusion
coefficient in
air
m 2 .s -1 6.35E-06 10
Estimated
from
parameters
above using
Wilkie-Lee
method
Diffusion
coefficient in
water
m 2 .s -1 4.75E-10 10
Estimated
from
parameters
above using
Hayduk and
Laudie
method
Organic
carbon-water
partition
coefficient
Log cm 3 .g -1 3.09 n/a
Estimated
from
parameters
above using
equation in
Table 2.12 of
SR7
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EIC proforma propylbenzene-n.xls28/08/2009