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

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Substance: Methyl tert-b utyl ether CAS Number: 1634-04-4
Assessor A: Siân Jones, Entec UK Ltd Assessor B: Cheryl Davies, Delta-Simons Final Review: Panel/SF
Chemical Formula: C
Phase at Ambient
5H 12O
Liquid
Tempertaure
Date: 31-Mar-09
Date: 30-Apr-09
Date: 26/08/2009
http://srdata.nist.gov/solubility/
http://webbook.nist.gov/chemistry/
A
B
C
D
E
F
G
Property Units Calculated Value Adopted Value Ref. Temp (C) Rationale
References
oxic. TDIoral applied to oral and dermal route
LIDE, 2008
MACKAY et al, 2006 MERCK, 2006
MONTGOMERY, 2007
MONTGOMERY, 1997
NIST, 2005
g mol -1 g mol -1
Ref. Temp
Ref. Temp
Ref. Temp
Ref. Temp
Ref. Temp
Ref. Temp
Source Units SR7 Units
Source Units SR7 Units
Source Units SR7 Units
Source Units SR7 Units
Source Units SR7 Units
Source Units SR7 Units
Ref. Temp (C)
(C)
(C)
(C)
(C)
(C)
(C)
Required Parameters
us that MTBE not genotoxic. TDIinhal applied to inhalation routes
Relative Molecular Mass
Henry's Law Constant
(HLC)
g mol -1
Pa m3 mol-1
n/a
n/a
88.1482
7.18E+01
n/a
25
Median value chosen as
central value of
consistent range
Median value chosen as
central value of
consistent range
http://cs3-hq.oecd.org/scripts/hpv/
H
OECD, 2000
Ref. Temp
Source Units SR7 Units
(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 88.148 n/a 88.148 n/a 88.15 n/a Insert Values n/a Insert Values n/a 88.1482 n/a 88.15 n/a
n/a 88.148 88.148 n/a 88.148 88.148 n/a 88.15 88.15 n/a n/a n/a 88.1482 88.1482 n/a 88.15 88.15 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 Insert Values 25 7.00E+01 25 7.37E+01 25 8.09E+01 25 Insert Values 25 6.08E+01 25 Insert Values 25
7.00E-02 7.00E+01 5.95E+01 59.46 5.24E-04 53.0943 1.60E+00 6.27E+01
142.6 142.6 0.001348 136.5861 1.7 5.90E+01
53.54 53.54 0.0008128 82.35696
63.2 63.2 0.0007079 71.7279675
25
25
137.6 137.6
25
n/a
n/a
n/a
25
25
25
25
41.2 41.2
72.4 72.4
Solubility (S) 10 oC where
possible. (Use unit
converter if source provides
different units)
mg/L
n/a
4.80E+04
20
Median value chosen as
central value of
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 Insert Values 4.40E+04 6.10E+04 4.80E+04 4.51E+04 Insert Values Insert Values 4.80E+04
4.40E+01 44000 7.30E+04 7.30E+04 4.80E+04 4.80E+04 5.80E+04 5.80E+04 4.80E+04 4.80E+04
51000 5.10E+04 35080 3.51E+04
20
20
20
20
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
3.28E+02
n/a
Median value chosen as
central value of
consistent range
Average Insert Values n/a 3.28E+02 n/a 3.28E+02 n/a 3.28E+02 n/a Insert Values n/a Insert Values n/a 3.28E+02 n/a 3.28E+02 n/a
n/a 55 328.15 n/a 55 328.15 n/a 55.2 328.35 n/a n/a n/a 328.2 328.20 n/a 55.2 328.35 n/a
n/a n/a n/a n/a n/a n/a n/a 55 328.15 n/a
n/a n/a n/a n/a n/a n/a n/a 55.2 328.35 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
1.65E+02
n/a
Median value chosen as
central value of
consistent range
Average Insert Values n/a 1.65E+02 n/a 1.65E+02 n/a 1.64E+02 n/a Insert Values n/a Insert Values n/a Insert Values n/a 1.64E+02 n/a
n/a -108.6 164.55 n/a -108.6 164.55 n/a -109 164.15 n/a n/a n/a n/a -109 164.15 n/a
n/a n/a n/a n/a n/a n/a n/a -109 164.15 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
0.94
n/a
No consistent range -
median value from most
recent review chosen
(Lide 2008)
Average Insert Values n/a 9.40E-01 n/a 1.04E+00 n/a Insert Values n/a 8.10E-01 n/a Insert Values n/a Insert Values n/a 1.10E+00 n/a
n/a 0.94 0.94 n/a 1.06 1.06 n/a n/a 0.81 0.81 n/a n/a n/a 0.94 0.94 n/a
n/a n/a 1.3 1.30 n/a n/a n/a n/a n/a 1.3 1.30 n/a
n/a n/a 0.94 0.94 n/a n/a n/a n/a n/a 1.06 1.06 n/a
n/a n/a 0.94 0.94 n/a n/a n/a n/a n/a n/a
n/a n/a 0.94 0.94 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
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
128
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
n/a
Average 1.28E+02 n/a
127.5 127.50 n/a
Enthalpy of Vaporisation at
normal boiling point
(EVNBP)
J Mol-1
27733.51912
2.77E+04
Normal
Chemical
Boiling Point
Calculated value - similar
to median value of
consistent range
KJ mol-1 J Mol-1 KJ mol-1 J Mol-1 KJ mol-1 J Mol-1 Ref. Temp (C)
Average 2.79E+04 Insert Values 2.79E+04
n/a
n/a
n/a 27.94 27940
Normal
Normal
n/a n/a n/a
n/a
n/a
n/a
n/a
n/a
n/a 27.94 27940
Normal
Boiling
Boiling
Boiling
Point
Point
Point
n/a
n/a
n/a
Chemical Critical Point
temperature
(ambient pressure)
K
498.9366053
4.99E+02
n/a
Calculated value - similar
to average from NIST
source
K K Ref. Temp (C) o C K Ref. Temp (C) K 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
4.97E+02 n/a Insert Values n/a
n/a n/a 496.4 496.40 n/a n/a
n/a n/a 497.1 497.10 n/a n/a
n/a n/a 497.1 497.10 n/a n/a
Bar Atmosph Ref. Temp (C) Bar Atmosph Ref. Temp (C)
Critical Pressure
atm
33.67095454
3.37E+01
n/a
Calculated value - similar
to average from NIST
source
Average Insert Values 3.37E+01
33.97 33.5257834
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 34.3 33.851468
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 1.599E-02 10
Estimated from
parameters
above using
Clapyron
relationship or
direct calculation
Vapour pressure at
ambient soil
temperature
Calculated
Value
Pa 18424.9561 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 7.82E-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 5.62E-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 1.53 n/a
Rationale
Estimated
from
parameters
above using
equation in
Table 2.12 of
SR7
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