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

www.esdat.net Esdat Environmental Database Management Software +61 2 8875 7948
Substance: Hexachloroethane
CAS Number: 67-72-1
Assessor A: A Fellows - Ecologia Assessor B: J Brown - DTS Raeburn Final review: Panel/SF
Chemical Formula: C2Cl6
Phase at Ambient
Solid
Tempertaure
Date: 14.04.09
Date: 16.04.09
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
Henry's Law Constant (HLC)
Pa m3 mol-1
n/a
n/a
2.37E+02
8.51E+02
n/a
25
Median value chosen as
central value of
consistent range
No consistent range -
median value from most
recent review chosen
(Lide 2008)
an carcinogen. Insufficient data to allow formulation of inhalation TDI. TDIoral applied to inhalation exposure routes.
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 Insert Values n/a 236.739 n/a 236.739 n/a Insert Values n/a Insert Values n/a Insert Values n/a 236.7376 n/a Insert Values n/a
n/a 236.739 236.739 n/a 236.739 236.739 n/a n/a n/a n/a 236.7376 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)
Geomean 2.84E+02 20 8.51E+02 25 2.73E+02 25 2.21E+02 25 Insert Values 25 5.70E+02 25 Insert Values 25
2.80E-03 2.84E+02 8.50E-01 8.51E+02 2.31E+02 231.3 2.18E-03 220.8885 2.50E-01 4.01E+02
123.9 123.9 0.044 2.28E+03
285 285 0.12 8.36E+02
846 846 0.25 4.01E+02
253.3 253.3 0.1 1.00E+03
226.7 226.7 0.078 1.29E+03
20
25
285 285 n/a
n/a
n/a
0.81 1.24E+02
25 25 25
0.44 2.28E+02
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 5.00E+01 20 5.00E+01 25 5.00E+01 10 Insert Values 4.99E+01 10 Insert Values Insert Values 10 Insert Values
5.00E+01 5.00E+01 5.00E-02 50 5.00E+01 5.00E+01 4.99E+01 4.99E+01
Solubility (S) 10 oC where
possible. (Use unit
converter if source provides
different units)
mg/L
n/a
4.99E+01
10
Single value at 10oC,
consistent with values at
other temperatures. 20
25
10
10
10
Chemical Boiling Point
(ambient pressure)
K
n/a
4.59E+02
n/a
Median value chosen as
central value of
consistent range
o C
o 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 4.59E+02 n/a 4.58E+02 n/a 4.58E+02 n/a 4.60E+02 n/a 4.61E+02 n/a Insert Values n/a 4.58E+02 n/a Insert Values n/a
186 459.15 n/a 184.7 457.85 n/a 184.7 457.85 n/a 186.8 459.95 n/a 187.5 460.65 n/a n/a 458.00 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
Chemical Melting Point
(ambient pressure)
K
n/a
4.60E+02
n/a
Median value chosen as
central value of
consistent range
o C
o 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 4.60E+02 n/a 4.60E+02 n/a 4.60E+02 n/a Insert Values n/a 4.60E+02 n/a Insert Values n/a 4.54E+02 n/a Insert Values n/a
186.8 459.95 n/a 186.8 459.95 n/a 186.8 459.95 n/a n/a 186.6 459.75 n/a n/a 454.00 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
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
4.00E+00
n/a
No consistent range -
median value from most
recent review chosen
(Lide 2008)
Average 3.82E+00 n/a 4.00E+00 n/a 4.04E+00 n/a Insert Values n/a 4.62E+00 n/a Insert Values n/a Insert Values n/a Insert Values n/a
3.82 3.82 n/a 4.00 n/a 3.93 n/a n/a 4.62 4.62 n/a n/a n/a n/a
n/a n/a 4.14 n/a n/a n/a n/a n/a n/a
n/a n/a 3.82 n/a n/a n/a n/a n/a n/a
n/a n/a 4.05 n/a n/a n/a n/a n/a n/a
n/a n/a 4.04 n/a n/a n/a n/a n/a n/a
n/a n/a 4.14 n/a n/a n/a n/a n/a n/a
n/a n/a 4.14 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
1.77E+02
n/a
single literature 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
Average 1.77E+02 n/a
177.2 177.20 n/a
n/a
n/a
Enthalpy of Vaporisation at
normal boiling point
(EVNBP)
J Mol-1
38571.03183
3.86E+04
Normal
Chemical
Boiling Point
Calculated value chosen.
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 5.10E+04
n/a
n/a
n/a
Normal
Normal
n/a n/a n/a
n/a
n/a
n/a
n/a
n/a
n/a
51 51000
Boiling
Boiling
Point
Point
Normal
Boiling
Point
n/a
n/a
n/a
Chemical Critical Point
temperature
(ambient pressure)
Critical Pressure
oK
atm
696.3297682
6.96E+02
n/a
Calculated value chosen -
this is consistent to range
of reported values
K K Ref. Temp (C)
o C K Ref. Temp (C) K K Ref. Temp (C)
o C K Ref. Temp (C)
Average 6.95E+02 n/a Insert Values n/a Insert Values n/a Insert Values 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
695 695.00 n/a n/a n/a n/a
n/a n/a n/a n/a
n/a n/a n/a n/a
Bar Atmosph Ref. Temp (C) Bar Atmosph Ref. Temp (C)
Average 3.30E+01 Insert Values
Calculated value chosen -
32.96
32.9611272 3.29E+01 185.425 this is consistent to range
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
of reported values
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 1.31E-01 10
Estimated from
parameters
above using
Clapyron
relationship or
direct calculation
Vapour pressure at
ambient soil
temperature
Pa 0.819 10
Estimated
from
parameters
above using
Grain-Watson
method
Diffusion
coefficient in
air
m 2 .s -1 5.87E-06 10
Estimated
from
parameters
above using
Wilkie-Lee
method
Diffusion
coefficient in
water
m 2 .s -1 4.63E-10 10
Estimated
from
parameters
above using
Hayduk and
Laudie
method
Organic
carbon-water
partition
coefficient
Log cm 3 .g -1 3.34 n/a
Estimated
from
parameters
above using
equation in
Table 2.12 of
SR7
Page 1 of 1 EIC proforma hexachloroethane.xls 28/08/2009