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

www.esdat.net Esdat Environmental Database Management Software +61 2 8875 7948
Substance: Butyl benzyl phthalate CAS Number: 85-68-7
Assessor A: N Struggles, AECOM
Assessor B: Atkins
Final review: Panel/SF
Chemical Formula: C19H20O4
Phase at Ambient Liquid
Tempertaure
Date: 02-Jun-09
Date: 17-Jun-09
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
Ref. Temp
Ref. Temp
Ref. Temp
Ref. Temp
Ref. Temp
Source Units SR7 Units
Source Units SR7 Units Ref. Temp (C) Source Units SR7 Units
Source Units SR7 Units
Source Units SR7 Units
Source Units SR7 Units
(C)
(C)
(C)
(C)
(C)
(C)
Required Parameters
Relative Molecular Mass g mol -1
Henry's Law Constant
(HLC)
Pa m3 mol-1
n/a
n/a
312.36
1.32E-01
n/a
25
Median value chosen as
central value of
consistent range
No consistent range -
median value from most
recent review chosen
(Montgomery 2007)
Source Units SR7 Units 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)
g mol -1 g mol -1
Ref. Temp (C)
g mol -1 g mol -1
Ref. Temp (C)
Average Insert Values n/a 312.36 n/a 312.36 n/a Insert Values n/a 312.37 n/a Insert Values n/a 312.3597 n/a 312.4 n/a 312.4 n/a
n/a 312.36 312.36 n/a 312.36 312.36 n/a n/a 312.37 312.37 n/a n/a 312.3597 312.3597 n/a 312.4 312.4 n/a 312.4 312.4 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) atm m3 mol-1 Pa m3 mol-1 Ref. Temp (C)
Geomean Insert Values Insert Values 1.70E-01 25 1.32E-01 25 Insert Values Insert Values 1.53E-01 25 Insert Values
1.32E-01 0.132 1.30E-06 0.1317225 1.31E-06 1.33E-01
0.132 0.132 1.737E-06 0.1759995
0.841 0.841
0.104 0.104
0.077 0.077
0.205 0.205
25
n/a
n/a
n/a
25
25
Additional References
IARC, 1999
Solubility (S) 10 oC where
possible. (Use unit
converter if source provides
different units)
mg/L n/a 2.32
25
No consistent range -
median value from most
recent review chosen
(Montgomery 2007)
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) mg/L mg/L Ref. Temp (C)
Geomean 1.03E+00 25 Insert Values 3.51E+00 25 Insert Values 2.32E+00 25 Insert Values Insert Values 2.69E+00 25 Insert Values
2.69E+00 2.69E+00 2.90E+00 2.90E+00 2.69E+00 2.69E+00 2.69E+00 2.69E+00
0.15 1.50E-01 0.71 7.10E-01 2 2.00E+00 2.69 2.69E+00
2.69 2.69E+00 40.2 4.02E+01
2.9 2.90E+00
25
2.9 2.90E+00
25
25
25
2.69 2.69E+00
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) o C K Ref. Temp (C)
Chemical Boiling Point
(ambient pressure)
K
n/a
6.43E+02
n/a
Median value chosen as
central value of
consistent range
Average 6.43E+02 n/a 6.43E+02 n/a 6.43E+02 n/a Insert Values n/a 6.47E+02 n/a Insert Values n/a Insert Values n/a 6.43E+02 n/a 6.43E+02 n/a
370 643.15 n/a 370 643.15 n/a 370 643.15 n/a n/a 370 643.15 n/a n/a n/a 370 643.15 n/a 370 643.15 n/a
n/a n/a n/a n/a 377 650.15 n/a n/a n/a 370 643.15 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) o C K Ref. Temp (C)
Chemical Melting Point
(ambient pressure)
K
n/a
2.38E+02
n/a
Consistent Value
Average 2.38E+02 n/a Insert Values n/a 2.38E+02 n/a Insert Values n/a 2.38E+02 n/a Insert Values n/a Insert Values n/a 2.38E+02 n/a 2.38E+02 n/a
-35 238.15 n/a n/a -35 238.15 n/a n/a -35 238.15 n/a n/a n/a -35 238.15 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 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) Dimensionless Dimensionless Ref. Temp (C)
Log Octanol - Water
Coefficient
Dimensionless
n/a
4.65
n/a
No consistent range -
median value from most
recent review chosen
(Montgomery 2007)
Average 3.57E+00 n/a Insert Values n/a 4.52E+00 n/a Insert Values n/a 4.65E+00 n/a Insert Values n/a Insert Values n/a 4.80E+00 n/a 4.91E+00 n/a
3.57 3.57 n/a n/a 4.8 4.80 n/a n/a 4.05 4.05 n/a n/a n/a 4.84 4.84 n/a 4.91 4.91 n/a
n/a n/a 5.8 5.80 n/a n/a 4.73 4.73 n/a n/a n/a 4.77 4.77 n/a n/a
n/a n/a 4.77 4.77 n/a n/a 4.8 4.80 n/a n/a n/a 4.77 4.77 n/a n/a
n/a n/a 4.05 4.05 n/a n/a 4.91 4.91 n/a n/a n/a 3.6 3.60 n/a n/a
n/a n/a 4.75 4.75 n/a n/a 4.77 4.77 n/a n/a n/a 5.8 5.80 n/a n/a
n/a n/a 3.97 3.97 n/a n/a n/a n/a n/a 4.91 4.91 n/a n/a
n/a n/a 4.11 4.11 n/a n/a n/a n/a n/a 4.9 4.90 n/a n/a
n/a n/a 3.23 3.23 n/a n/a n/a n/a n/a n/a n/a
n/a n/a 4.45 4.45 n/a n/a n/a n/a n/a n/a n/a
n/a n/a 4.91 4.91 n/a n/a n/a n/a n/a n/a n/a
n/a n/a 4.78 4.78 n/a n/a n/a n/a n/a n/a n/a
n/a n/a 4.91 4.91 n/a n/a n/a n/a n/a n/a n/a
n/a n/a 4.87 4.87 n/a n/a n/a n/a n/a n/a n/a
n/a n/a 4.59 4.59 n/a n/a n/a n/a n/a n/a n/a
n/a n/a 4.7 4.70 n/a n/a n/a n/a n/a n/a n/a
n/a n/a 3.57 3.57 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
3.69E+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
n/a
Average 3.69E+02 n/a
369.2 369.20 n/a
n/a
n/a
n/a
n/a
Enthalpy of Vaporisation at
normal boiling point
(EVNBP)
J Mol-1
69927.86139
6.99E+04
Normal
Chemical
Boiling Point
Calculated value chosen -
no 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 Insert Values 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
n/a
n/a
n/a n/a n/a
Chemical Critical Point
temperature
(ambient pressure)
Critical Pressure
K 817.5039785 817.5
atm
n/a
Calculated value chosen -
no reported values
K K Ref. Temp (C) o C K Ref. Temp (C) K K Ref. Temp (C) o C K Ref. Temp (C) o C K Ref. Temp (C)
Average
n/a
n/a
n/a
Insert Values n/a
n/a n/a n/a
Insert Values n/a
n/a
n/a
n/a
n/a
n/a
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 n/a n/a n/a
Bar Atmosph Ref. Temp (C) Bar Atmosph Ref. Temp (C)
Average Insert Values Insert Values
Calculated value chosen -
17.18797641 17.19
n/a n/a n/a n/a
n/a
n/a
n/a
n/a
n/a
n/a n/a n/a
no reported values
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
Air-water partition
coefficient at ambient soil
temperature
cm 3 .cm -3 5.26E-06 10
Estimated from
parameters
above using
Clapyron
relationship or
direct calculation
Vapour pressure at
ambient soil
temperature
Calculated
Value
Pa 1.50.E-04 10
Ref. Temp (C) Rationale Property Units
Estimated
from
parameters
above using
Grain-
Watson
method
Diffusion
coefficient in
air
Calculated
Value
Ref. Temp
(C)
m 2 .s -1 3.88E-06 10
Rationale Property Units
Estimated
from
parameters
above using
Wilkie-Lee
method
Diffusion
coefficient in
water
Calculated
Value
Ref. Temp
(C)
m 2 .s -1 3.01E-10 10
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 3.28 n/a
Rationale
Estimated
from
parameters
above using
equation in
Table 2.12 of
SR7
Page 1 of 1 EIC proforma butyl benzyl phthalate.xls 26/08/2009