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

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Substance: Styrene
CAS Number: 100-42-5
Assessor A Claire Potter Grontmij Assessor B Catherine Helm WD Final review Panel/SF
Chemical Formula: C6H8
Phase at Ambient
Liquid
Tempertaure
Date: 01-Apr-09
Date: 01/06/2009
Date: 28/08/2009
http://srdata.nist.gov/solubility/
http://webbook.nist.gov/chemistry/ http://cs3-hq.oecd.org/scripts/hpv/
A
B
C
D
E
F
G
H
Property Units Calculated Value Adopted Value Ref. Temp (C)
Rationale
References
HOWARD, 1990
LIDE, 2008
MACKAY et al, 2006 MERCK, 2006
MONTGOMERY, 2007
MONTGOMERY, 1997
NIST, 2005
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
104.15
n/a
Median value from
consistent (high) range of
literature values
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 104.16 n/a 104.15 n/a 104.14 n/a 104.15 n/a 104.15 n/a Insert Values n/a 104.1491 n/a 104.14 n/a
104.16 104.16 n/a 104.15 104.15 n/a 104.14 104.14 n/a 104.15 104.15 n/a 104.15 104.15 n/a n/a 104.1491 104.1491 n/a 104.14 104.14 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
2.86E+02
25
Adopted value is that
from the newest source
(Lide 2008) as no
consistent range
Geomean 2.85E+02 25 2.86E+02 25 2.69E+02 25 2.64E+02 25 Insert Values 25 2.91E+02 25 2.85E+02 25
2.81E-03 2.85E+02 2.86E-01 2.86E+02 2.33E+02 233 2.61E-03 264.45825 3.70E-01 2.71E+02 284.72
285 285 0.29 3.46E+02 25
267 267 0.38 2.64E+02
297 297
No ref. temp,
n/a
n/a
n/a
25
25 25
25
Howard 1989
is referenced.
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 3.10E+02 25 3.21E+02 25 2.90E+02 10 Insert Values Insert Values Insert Values 2.90E+02 10 3.00E+02 20
3.10E+02 3.10E+02 3.21E-01 321 2.90E+02 2.90E+02 Shaw, 1989 2.90E+02 2.90E+02 Lane, 1946 3.00E+02 3.00E+02
Solubility (S) 10 oC where
possible. (Use unit
converter if source provides
different units)
mg/L
n/a
2.90E+02
10
Consistent value from
two sources at 10 degrees
value not
provided
'sparingly
soluble'
Chemical Boiling Point
(ambient pressure)
Chemical Melting Point
(ambient pressure)
Log Octanol - Water
Coefficient
Molar Volume
(Le Bas method)
K n/a
418
K
Dimensionless
cm3 mol-1
n/a
n/a
n/a
243
2.98
n/a
n/a
n/a
133 n/a
Median value from
consistent range of
literature values
Median value from
consistent range of
literature values
Median value from
consistentrange of
literature values
Single literature value
available
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)
Average 4.18E+02 n/a 4.18E+02 n/a 4.18E+02 n/a 4.19E+02 n/a 4.18E+02 n/a Insert Values n/a 4.19E+02 n/a 4.18E+02 n/a
145.2 418.35 n/a 145 418.15 n/a 145 418.15 n/a 145 418.15 n/a 145.2 418.35 n/a n/a 417 417.00 n/a 145.2 418.35 n/a
n/a n/a n/a 146 419.15 n/a n/a n/a 419 419.00 n/a n/a
n/a n/a n/a n/a n/a n/a 421 421.00 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)
Average 2.43E+02 n/a 2.43E+02 n/a 2.43E+02 n/a 2.43E+02 n/a 2.41E+02 n/a Insert Values n/a 2.41E+02 n/a 2.43E+02 n/a
-30.63 242.52 n/a -30.65 242.50 n/a -30.65 242.50 n/a -30.6 242.55 n/a -30.6 242.55 n/a n/a 233 233.00 n/a -30.63 242.52 n/a
n/a n/a n/a n/a -33 240.15 n/a n/a 241 241.00 n/a n/a
n/a n/a n/a n/a n/a n/a 249 249.00 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)
Average 2.95E+00 n/a 3.05E+00 n/a 2.99E+00 n/a Insert Values n/a 2.96E+00 n/a Insert Values n/a Insert Values n/a 2.98E+00 n/a
2.95 2.95 n/a 3.05 3.05 n/a 3.14 3.14 n/a n/a 2.76 2.76 n/a n/a n/a 2.95 2.95 n/a
n/a n/a 2.95 2.95 n/a n/a 3.16 3.16 n/a n/a n/a 3 3.00 n/a
n/a n/a 3.16 3.16 n/a n/a 2.95 2.95 n/a n/a n/a n/a
n/a n/a 2.76 2.76 n/a n/a n/a n/a n/a n/a
n/a n/a 2.9 2.90 n/a n/a n/a n/a n/a n/a
n/a n/a 3.05 3.05 n/a n/a n/a n/a n/a n/a
n/a n/a 2.95 2.95 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
1.33E+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
133 133.00 n/a
Calculated Value KJ mol-1 J Mol-1 KJ mol-1 J Mol-1 KJ mol-1 J Mol-1 Ref. Temp (C)
Enthalpy of Vaporisation at
Normal
Average 3.87E+04 4.13E+04 4.38E+04
normal boiling point J Mol-1 36807.58889 3.68E+04 Chemical
n/a
n/a
n/a
38.7 38700 43.932 43932 n/a n/a n/a
n/a
n/a
n/a
n/a
n/a
n/a 43.51 43510
n/a
n/a
n/a
Normal
Normal
Normal
(EVNBP)
Boiling Point
38.7 38700 43.93 43930
Boiling
Boiling
Boiling
44.35 44350
Point
Point
Point
43.5 43500
Calculated Value 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 6.35E+02 n/a Insert Values n/a Insert Values n/a Insert Values n/a
temperature
K 634.6834782 634.7
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
635.2 635.20 n/a n/a n/a n/a
(ambient pressure)
n/a n/a n/a n/a
n/a n/a n/a n/a
Calculated Value Bar Atmosph Ref. Temp (C) Bar Atmosph Ref. Temp (C)
Average 3.82E+01 Insert Values
38.7 38.19393042
Critical Pressure atm 37.79576136 37.80 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
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 5.334E-02 10
Estimated from
parameters
above using
Clapyron
relationship or
direct calculation
Vapour pressure at
ambient soil
temperature
Pa 350 10
Estimated
from
parameters
above using
Grain-Watson
method
Diffusion
coefficient in
air
m 2 .s -1 7.19E-06 10
Estimated
from
parameters
above using
Wilkie-Lee
method
Diffusion
coefficient in
water
m 2 .s -1 5.48E-10 10
Estimated
from
parameters
above using
Hayduk and
Laudie
method
Organic
carbon-water
partition
coefficient
Log cm 3 .g -1 2.51 n/a
Estimated
from
parameters
above using
equation in
Table 2.12 of
SR7
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EIC Proforma styrene.xls28/08/2009