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

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Substance: Dimethyl phthalate
CAS Number: 131-11-3
Assessor A: Alison Pugh, Hyder
Assessor B: Tim Rolfe, Enviros
Final review: Panel/SF
Chemical Formula: C10H10O4
Phase at Ambient
Liquid
Tempertaure
Date: 02-Apr-09
Date: 30-Apr-09
Date: 08/09/2009
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 194.18
n/a
Henry's Law Constant (HLC) Pa m3 mol-1
n/a 1.92E+00 25
High Consensus between
sources
Geomean value from
Montgomery (as wide
range of data)
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 194.2 n/a 194.184 n/a 194.184 n/a 194.18 n/a 194.19 n/a 194.17 n/a Insert Values n/a Insert Values n/a
194.2 194.2 n/a 194.184 194.184 n/a 194.184 194.184 n/a 194.18 194.18 n/a 194.19 194.19 n/a 194.17 194.17 n/a 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 1.11E-02 25 Insert Values 25 3.89E-02 25 1.92E+00 25 4.26E-02 25 Insert Values 25 Insert Values 25
1.10E-07 1.11E-02 1.11E-01 0.111 1.68E-05 1.70226 4.20E-07 0.0425565
0.111 0.111 2.14E-05 2.168355
0.011 0.011
0.218 0.218
25
25
0.012 0.012
n/a
n/a
n/a
25
0.00978 0.00978
25
25
25
25
Solubility (S) 10 oC where
possible. (Use unit converter
if source provides different
units)
mg/L
n/a
4.00E+03 25
Several references the
same - Howard, Lide,
Montgomery
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 4.00E+03 4.00E+03 3.79E+03 4.30E+03 4.04E+03 4.32E+03 Insert Values Insert Values
4.00E+03 4.00E+03 4.00E+00 4000 3.97E+03 3.97E+03 4.30E+03 4.30E+03 4.32E+03 4.32E+03 4.32E+03 4.32E+03
5000 5.00E+03 4290 4.29E+03
4000 4.00E+03 3960 3.96E+03
4320 4.32E+03 4500 4.50E+03
25
4248 4.25E+03 5000 5.00E+03
25
4290 4.29E+03 3050 3.05E+03
5000 5.00E+03 4000 4.00E+03
1744 1.74E+03 3500 3.50E+03
4000 4.00E+03
2810 2.81E+03
o C
o K Ref. Temp (C) o C
o K Ref. Temp (C) o C
o K Ref. Temp (C) o C
o K Ref. Temp (C) o C
o K Ref. Temp (C) o C
o K Ref. Temp (C) o K
o K Ref. Temp (C) o C
o K
Ref. Temp (C)
Chemical Boiling Point
(ambient pressure)
K
n/a
5.57E+02
n/a
High Consensus between
sources
Average 5.57E+02 n/a 5.57E+02 n/a 5.57E+02 n/a 5.57E+02 n/a 5.57E+02 n/a 5.57E+02 n/a Insert Values n/a Insert Values n/a
283.7 556.85 n/a 283.7 556.85 n/a 283.7 556.85 n/a 283.7 556.85 n/a 283.8 556.95 n/a 283.8 556.95 n/a n/a n/a
n/a n/a n/a n/a 282 555.15 n/a n/a n/a n/a
n/a n/a n/a n/a 285 558.15 n/a n/a n/a n/a
o C
o K Ref. Temp (C) o C
o K Ref. Temp (C) o C
o K Ref. Temp (C) o C
o K Ref. Temp (C) o C
o K Ref. Temp (C) o C
o K Ref. Temp (C) o K
o K Ref. Temp (C) o C
o K
Ref. Temp (C)
Chemical Melting Point
(ambient pressure)
K
n/a
2.79E+02
n/a
High Consensus between
sources
Average 2.79E+02 n/a 2.79E+02 n/a 2.79E+02 n/a 2.79E+02 n/a 2.76E+02 n/a 2.79E+02 n/a Insert Values n/a Insert Values n/a
5.5 278.65 n/a 5.5 278.65 n/a 5.5 278.65 n/a 5.5 278.65 n/a 0 273.15 n/a 5.5 278.65 n/a n/a n/a
n/a n/a n/a n/a 5.5 278.65 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
1.61E+00
n/a
Mid Range Value -
referenced in Mackay,
Montgomery
Average 1.56E+00 n/a Insert Values n/a 1.61E+00 n/a Insert Values n/a 1.61E+00 n/a 1.77E+00 n/a Insert Values n/a Insert Values n/a
1.56 1.56 n/a n/a 1.61 1.61 n/a n/a 1.53 1.53 n/a 1.53 1.53 n/a n/a n/a
n/a n/a 1.56 1.56 n/a n/a 1.56 1.56 n/a 2 2.00 n/a n/a n/a
n/a n/a 1.62 1.62 n/a n/a 1.47 1.47 n/a n/a n/a n/a
n/a n/a 1.82 1.82 n/a n/a 1.62 1.62 n/a n/a n/a n/a
n/a n/a 1.53 1.53 n/a n/a 1.66 1.66 n/a n/a n/a n/a
n/a n/a 1.47 1.47 n/a n/a 1.61 1.61 n/a n/a n/a n/a
n/a n/a 1.9 1.90 n/a n/a n/a n/a n/a n/a
n/a n/a 1.56 1.56 n/a n/a 1.8 1.80 n/a n/a n/a n/a
n/a n/a 1.66 1.66 n/a n/a 1.6 1.60 n/a n/a n/a n/a
n/a n/a 1.74 1.74 n/a n/a n/a n/a n/a n/a
n/a n/a 1.61 1.61 n/a n/a n/a n/a n/a n/a
n/a n/a 1.62 1.62 n/a n/a n/a n/a n/a n/a
n/a n/a 1.46 1.46 n/a n/a n/a n/a n/a n/a
n/a n/a 1.56 1.56 n/a n/a n/a n/a n/a n/a
n/a n/a 1.56 1.56 n/a n/a n/a n/a n/a n/a
n/a n/a 1.61 1.61 n/a n/a n/a n/a n/a n/a
n/a n/a 1.54 1.54 n/a n/a n/a n/a n/a n/a
Molar Volume
(Le Bas method)
cm3 mol-1
n/a
2.06E+02
n/a
Single reference
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 2.06E+02 n/a
206.4 206.40 n/a
Enthalpy of Vaporisation at
normal boiling point
(EVNBP)
J Mol-1
54873.76665
54874
Normal
Chemical
Boiling Point
Calculated value chosen -
this is similar to range of
reported values
KJ mol-1 J Mol-1 KJ mol-1 J Mol-1 KJ mol-1 J Mol-1 Ref. Temp (C)
Average Insert Values 7.87E+04 Insert Values
n/a
n/a
n/a
Normal
78.66 78660
Normal
n/a n/a n/a
n/a
n/a
n/a
n/a
n/a
n/a
Normal
Boiling
Boiling
Boiling
Point
Point
Point
n/a
n/a
n/a
Chemical Critical Point
temperature
(ambient pressure)
Critical Pressure
o K
o K Ref. Temp (C) o C
o K Ref. Temp (C) o K
o K Ref. Temp (C) o C
o K Ref. Temp (C)
766.1623109
n/a
Calculated value chosen -
Average 7.72E+02 n/a Insert Values n/a Insert Values n/a Insert Values n/a
this is similar to range of
n/a n/a n/a n/a n/a n/a
n/a
n/a
n/a
n/a
n/a n/a
772 772.00 n/a n/a n/a n/a
reported values
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 2.73E+01 Insert Values
Calculated value chosen -
27.7 27.33777449
27.4849242 27.5
this is similar to range of
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
reported values
oK 766
atm
Calcuated parameters for input to CLEA model (UPDATED FROM THE SPREADSHEET TOOL)
Property Units Calculated Value Ref. Temp (C) Rationale Property Units
Air-water partition
coefficient at ambient soil
temperature
cm 3 .cm -3 1.578E-04 10
Estimated from
parameters above
using Clapyron
relationship or
direct calculation
Vapour pressure at
ambient soil
temperature
Calculated
Value
Pa 0.118109354 10
Ref. Temp (C) Rationale Property Units
Estimated
from
parameters
above using
Grain-Watson
method
Diffusion
coefficient in
air
Calculated
Value
m 2 .s -1 5.33E-06 10
Ref. Temp (C) Rationale Property Units
Estimated
from
parameters
above using
Wilkie-Lee
method
Diffusion
coefficient in
water
Calculated
Value
m 2 .s -1 4.23E-10 10
Ref. Temp (C) Rationale Property Units
Estimated
from
parameters
above using
Hayduk and
Laudie
method
Organic
carbon-water
partition
coefficient
Calculated
Value
Ref. Temp (C)
Log cm 3 .g -1 1.85 n/a
Rationale
Estimated
from
parameters
above using
equation in
Table 2.12 of
SR7
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EIC proforma dimethyl phthalate.xls08/09/2009