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

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Substance: Di-n-butyl phthalate
CAS Number: 84-74-2
Assessor A: Alison Pugh, Hyder Assessor B: Tim Rolfe, Enviros
Final Review: Panel/SF
Chemical Formula: C16H22O4
Phase at Ambient Liquid
Tempertaure
Date: 02-Apr-09
Date: 30/04/2009
Date: 26/08/2009
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
278.34
n/a
All references
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 278.34 n/a 278.344 n/a 278.344 n/a 278.34 n/a 278.35 n/a 278.35 n/a 278.3435 n/a 278.4 n/a
278.34 278.34 n/a 278.344 278.344 n/a 278.344 278.344 n/a 278.34 278.34 n/a 278.35 278.35 n/a 278.35 278.35 n/a 278.3435 278.3435 n/a 278.4 278.4 n/a
Henry's Law Constant (HLC) Pa m3 mol-1
n/a 6.38E+00 25
No consistent range.
Montgomery and OECD
(Canadian Guidance) data
used. Note: value is
relatively high compared
with other phthalates
assessed
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 4.66E-02 25 Insert Values 25 1.10E-01 25 6.38E+00 25 6.38E+00 25 Insert Values 25 4.32E-01 25
4.60E-07 4.66E-02 1.32E-01 0.132 6.30E-05 6.383475 6.30E-05 6.383475 6.32E-05 6.4
0.0466 0.0466 4.60E-07 0.0466095
0.0284 0.0284 2.66469E-06 0.27
0.1835 0.1835
25 25
0.456 0.456
n/a
n/a
n/a
25
0.446 0.446
25
25
25
25
0.0297 0.0297
0.0895 0.0895
0.133 0.133
Solubility (S) 10 oC where
possible. (Use unit
converter if source provides
different units)
mg/L n/a 1.33E+01 10
Similar values across
references. Measured
value at 10C used.
Mackay, 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 1.12E+01 25 1.12E+01 1.33E+01 10 4.00E+01 1.39E+01 25 1.01E+00 20 Insert Values 1.00E+01 20
1.12E+01 1.12E+01 1.12E-02 11.2 1.33E+01 1.33E+01 4.00E+01 4.00E+01 9.40E+00 9.40E+00 1.01E+00 1.01E+00 1.00E+01 1.00E+01
13 1.30E+01 10 1.00E+01
10.1 1.01E+01 10 1.00E+01
11.2 1.12E+01 10 1.00E+01
100 1.00E+02
25
1.3 1.30E+00 25
13.2 1.32E+01
11.1 1.11E+01
11.5 1.15E+01
9.2 9.20E+00
130 1.30E+02
Chemical Boiling Point
(ambient pressure)
K
n/a
6.13E+02
n/a
Howard, Lide,
Montgomery, NIST and
OECD
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
Average 6.13E+02 n/a 6.13E+02 n/a 6.13E+02 n/a 6.13E+02 n/a 6.11E+02 n/a 6.13E+02 n/a 6.13E+02 n/a 6.13E+02 n/a
340 613.15 n/a 340 613.15 n/a 340 613.15 n/a 340 613.15 n/a 340 613.15 n/a 340 613.15 n/a 613.2 613.20 n/a 340 613.15 n/a
n/a n/a n/a n/a 335 608.15 n/a n/a 613 613.00 n/a 340 613.15 n/a
n/a n/a n/a n/a n/a n/a n/a 340 613.15 n/a
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 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
2.38E+02
n/a
All references
Average 2.38E+02 n/a 2.38E+02 n/a 2.38E+02 n/a Insert Values n/a 2.39E+02 n/a 2.38E+02 n/a Insert Values n/a 2.27E+02 n/a
-35 238.15 n/a -35 238.15 n/a -35 238.15 n/a n/a -34 239.15 n/a -35 238.15 n/a n/a -35 238.15 n/a
n/a n/a n/a n/a n/a n/a n/a -35 238.15 n/a
n/a n/a n/a n/a n/a n/a n/a -69 204.15 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
4.57E+00
n/a
OECD, Montgomery,
MacKay
Average 4.72E+00 n/a Insert Values n/a 4.48E+00 n/a Insert Values n/a 4.59E+00 n/a 4.55E+00 n/a Insert Values n/a 4.47E+00 n/a
4.72 4.72 n/a n/a 5.2 5.20 n/a n/a 4.31 4.31 n/a 4.55 4.55 n/a n/a 4.31 4.31 n/a
n/a n/a 5.15 5.15 n/a n/a 4.5 4.50 n/a n/a n/a 4.79 4.79 n/a
n/a n/a 4.13 4.13 n/a n/a 4.57 4.57 n/a n/a n/a 4.31 4.31 n/a
n/a n/a 4.11 4.11 n/a n/a 4.79 4.79 n/a n/a n/a 4.79 4.79 n/a
n/a n/a 4.08 4.08 n/a n/a 4.72 4.72 n/a n/a n/a 4.72 4.72 n/a
n/a n/a 4.39 4.39 n/a n/a 5.2 5.20 n/a n/a n/a 4.57 4.57 n/a
n/a n/a 4.56 4.56 n/a n/a 4.01 4.01 n/a n/a n/a 3.7 3.70 n/a
n/a n/a 4.57 4.57 n/a n/a n/a n/a n/a 4.45 4.45 n/a
n/a n/a 4.79 4.79 n/a n/a n/a n/a n/a 4.57 4.57 n/a
n/a n/a 3.74 3.74 n/a n/a n/a n/a n/a n/a
n/a n/a 4.11 4.11 n/a n/a n/a n/a n/a n/a
n/a n/a 4.72 4.72 n/a n/a n/a n/a n/a n/a
n/a n/a 4.57 4.57 n/a n/a n/a n/a n/a n/a
n/a n/a 4.3 4.30 n/a n/a n/a n/a n/a n/a
n/a n/a 4.72 4.72 n/a n/a n/a n/a n/a n/a
n/a n/a 4.72 4.72 n/a n/a n/a n/a n/a n/a
n/a n/a 4.72 4.72 n/a n/a n/a n/a n/a n/a
n/a n/a 4.01 4.01 n/a n/a n/a n/a n/a n/a
Molar Volume
(Le Bas method)
cm3 mol-1
n/a
3.47E+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
Average 3.47E+02 n/a
347.2 347.20 n/a
n/a
n/a
Enthalpy of Vaporisation at
normal boiling point
(EVNBP)
J Mol-1
66029.53869
66030
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 7.92E+04 9.33E+04 Insert Values
n/a
n/a
n/a
79.2 79200
Normal
93.3 93300
Normal
n/a n/a n/a
n/a
n/a
n/a
n/a
n/a
n/a
Boiling
Boiling
Point
Point
Normal
Boiling
Point
n/a
n/a
n/a
Chemical Critical Point
temperature
(ambient pressure)
Critical Pressure
oK 781.4810094 781
atm
n/a
Calculated value chosen -
this is similar to range of
reported values
o K
o K Ref. Temp (C) o C
o K Ref. Temp (C) o K
o K Ref. Temp (C) o C
Average 7.97E+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
797 797.00 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 1.64E+01 Insert Values
Calculated value chosen -
16.6 16.38292623
17.22358357 17.2
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
o K
Ref. Temp (C)
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 2.997E-04 10
Estimated from
parameters
above using
Clapyron
relationship or
direct calculation
Vapour pressure at
ambient soil
temperature
Pa 0.001135111 10
Estimated
from
parameters
above using
Grain-
Watson
method
Diffusion
coefficient in
air
m 2 .s -1 4.05E-06 10
Estimated
from
parameters
above using
Wilkie-Lee
method
Diffusion
coefficient in
water
m 2 .s -1 3.12E-10 10
Estimated
from
parameters
above using
Hayduk and
Laudie
method
Organic
carbon-water
partition
coefficient
Log cm 3 .g -1 3.24 n/a
Estimated
from
parameters
above using
equation in
Table 2.12 of
SR7
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EIC proforma Di n butyl phthalate.xls26/08/2009