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

www.esdat.net Esdat Environmental Database Management Software +61 2 8875 7948
Substance:
J Lymer / R Reuter, Wardell
2,6-Dinitrotoluene
CAS Number: 606-20-2
Assessor A: D Brooks, Sirius
Assessor B: Final review:
Armstrong
Panel/SF
Chemical Formula:
Phase at Ambient
C 7H 6N 2O 4 Solid
Tempertaure
Date: 11/03/2009
Date: 14/04/2009
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
182.13
n/a
Henry's Law Constant (HLC) Pa m3 mol-1
n/a 2.20E-02 25
Value from consistent
range
Newest reported value
used as no 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 182.15 n/a #VALUE! n/a 182.134 n/a #VALUE! n/a 182.14 n/a #VALUE! n/a 182.1336 n/a #VALUE! n/a
182.15 182.15 n/a ND #VALUE! n/a 182.134 182.134 n/a ND #VALUE! n/a 182.14 182.14 n/a ND #VALUE! n/a 182.1336 182.1336 n/a ND #VALUE! 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 2.20E-02 25 #VALUE! 25 8.28E-01 25 2.20E-02 25 #VALUE! 25 #VALUE! #VALUE!
2.17E-07 2.20E-02 ND #VALUE! 8.00E-01 0.8 2.17E-07 0.021987525 ND #VALUE! ND #VALUE! ND #VALUE!
32.23 32.23
0.022 0.022
25
25
n/a
n/a
n/a
25
Ref. Temp (C)
Solubility (S) 10 oC where
possible. (Use unit converter
if source provides different
units)
mg/L
n/a
2.32E+02
25
Newest reported value
used as no consistent
range
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 #VALUE! #VALUE! 2.00E+02 25 #VALUE! 2.32E+02 25 #VALUE! #VALUE! #VALUE!
ND #VALUE! ND #VALUE! 2.00E+02 2.00E+02 ND #VALUE! 1.80E+02 1.80E+02 ND #VALUE! ND #VALUE! ND #VALUE!
300 3.00E+02
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
558.2
n/a
Same values
Average 5.58E+02 n/a #VALUE! n/a 5.58E+02 n/a #VALUE! n/a 5.58E+02 n/a #VALUE! n/a Insert Values n/a #VALUE! n/a
285 558.15 n/a ND #VALUE! n/a 285 558.15 n/a ND #VALUE! n/a 285 558.15 n/a ND #VALUE! n/a ND ND n/a ND #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
339.15
n/a
Median value from
consistent range
Average 3.39E+02 n/a Insert Values n/a 3.39E+02 n/a Insert Values n/a 3.39E+02 n/a Insert Values n/a 3.34E+02 n/a Insert Values n/a
66 339.15 n/a n/a 66 339.15 n/a n/a 66 339.15 n/a n/a 329.6 329.60 n/a n/a
n/a n/a n/a n/a n/a n/a 339 339.00 n/a n/a
n/a n/a n/a n/a n/a n/a 339.19 339.19 n/a n/a
n/a n/a n/a n/a n/a n/a 327 327.00 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)
Log Octanol - Water
Coefficient
Dimensionless
n/a
2.10
n/a
Newest reported value as
no consistent range
Average 1.72E+00 n/a Insert Values n/a 2.00E+00 n/a Insert Values n/a 2.10E+00 n/a Insert Values n/a Insert Values n/a Insert Values n/a
1.72 1.72 n/a ND ND n/a 1.72 1.72 n/a ND ND n/a 2.1 2.10 n/a ND ND n/a ND ND n/a ND ND n/a
n/a n/a 2.02 2.02 n/a n/a n/a n/a n/a n/a
n/a n/a 2.02 2.02 n/a n/a n/a n/a n/a n/a
n/a n/a 2.07 2.07 n/a n/a n/a n/a n/a n/a
n/a n/a 2.06 2.06 n/a n/a n/a n/a n/a n/a
n/a n/a 2.1 2.10 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
175.2 n/a
Single reported 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 1.75E+02 n/a
175.2 175.20 n/a
n/a
n/a
Enthalpy of Vaporisation at
normal boiling point (EVNBP)
J Mol-1
59370.30343
5.94E+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 #VALUE! #VALUE! #VALUE!
n/a
n/a
n/a
ND #VALUE!
Normal
ND #VALUE!
Normal
n/a n/a n/a
n/a
n/a
n/a
n/a
n/a
n/a
ND #VALUE!
Boiling
Boiling
Point
Point
Normal
Boiling
Point
n/a
n/a
n/a
Chemical Critical Point
temperature
(ambient pressure)
K 770.3040641 770.3
n/a
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 Insert Values n/a #VALUE! n/a Insert Values n/a #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
ND ND n/a ND #VALUE! n/a ND ND n/a ND #VALUE! 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 #VALUE! #VALUE!
ND #VALUE! ND #VALUE!
Critical Pressure atm 33.51945437 33.52
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
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
Recommende
d Literature
Value
Rationale Property Units
Calculated
Value
Recommende
d Literature
Value
Rationale Property Units
Calculated
Value
Recommende
d Literature
Value
Rationale
Air-water partition
coefficient at ambient soil
temperature
cm 3 .cm -3 1.569E-06 n/a
Estimated from
parameters above
using Clapyron
relationship or
direct calculation
Vapour pressure at
ambient soil
temperature
Pa 0.037153137 n/a
Estimated
from
parameters
above using
Grain-Watson
method
Diffusion
coefficient in
air
m 2 .s -1 5.74E-06 n/a
Estimated
from
parameters
above using
Wilkie-Lee
method
Diffusion
coefficient in
water
m 2 .s -1 4.66E-10 n/a
Estimated
from
parameters
above using
Hayduk and
Laudie
method
Organic
carbon-water
partition
coefficient
Log cm 3 .g -1 2.22 n/a
Estimated
from
parameters
above using
equation in
Table 2.12 of
SR7
Page 1 of 1 EIC proforma 2,6-dinitrotoluene.xls 28/08/2009