Methacrylic acid, monoester with propane-1,2-diol

Distribution modelling

Administrative data

Endpoint:

distribution modelling

Type of information:

calculation (if not (Q)SAR)

Adequacy of study:

key study

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

accepted calculation method

Data source

Reference

Reference Type:

other company data

Title:

Unnamed

Year:

2013

Materials and methods

Model:

calculation according to Mackay, Level III

Calculation programme:

A Mackay level III distribution was calculated using the EPI Suite ver. 4.10 (US-EPA, 2008)

Release year:

2 008

Media:

air - biota - sediment(s) - soil - water

Test material

Test material information

Constituent 1

Reference substance name:

Methacrylic acid, monoester with propane-1,2-diol

EC Number:

248-666-3

EC Name:

Methacrylic acid, monoester with propane-1,2-diol

Cas Number:

27813-02-1

Molecular formula:

C7H12O3

IUPAC Name:

1-hydroxypropan-2-yl 2-methylprop-2-enoate; 2-hydroxypropyl 2-methylprop-2-enoate

Specific details on test material used for the study:

SMILES structure: O=C(OCC(O)C)C(=C)C

Study design

Test substance input data:

Distributions were calculated with the following factors:
Chem Name : 2-Propenoic acid, 2-methyl-, monoester with 1,2-propanediol
Molecular Wt: 144.17
Physical Property Inputs:
Log Kow (octanol-water): 0.97
Boiling Point (deg C) : 209.00
Melting Point (deg C) : -90.00
Vapor Press : 0.083 mm Hg (user-entered) (=0.11 hPa)
Log Kow : 0.97 (user-entered)
EPIWIN inputs:
Henry's LC : 1.21e-007 atm-m3/mole (calc VP/Wsol)
Soil Koc : 10 (KOCWIN MCI method)

Results and discussion

Percent distribution in media

Other distribution results:

The potential environmental distribution of hydroxypropyl methacrylate obtained from generic level III fugacity model under two  emission scenarios is shown in the table. 
The results show that if HPMA is released mainly into air, it mainly partitions to soil and to a lesser degree to water.  And if it is released into water, it remains almost entirely in water.

Compartment                         Amount %                              
 Release 100% to air     Release 100% to water         
Air                           5.9                          0.0
Water                       17.2                       99.8
Soil                       76.8                         0.0
Sediment                0.0                        0.2

Any other information on results incl. tables

Level III Fugacity Model (Full-Output):

=======================================

Chem Name : 2-Propenoic acid, 2-methyl-, monoester with 1,2-propanediol

Molecular Wt: 144.17

Henry's LC : 1.2e-007 atm-m3/mole (calc VP/Wsol)

Vapor Press : 0.0825 mm Hg (user-entered)

Log Kow : 0.97 (user-entered)

Soil Koc : 10 (KOCWIN MCI method)

Mass Amount              Half-Life              Emissions

(percent)                     (hr)                      (kg/hr)

Air              5.86                            8.64                     1000

Water         17.2                            360                            0

Soil              76.9                           720                            0

Sediment      0.0388                      3.24e+003                 0

Fugacity       Reaction       Advection       Reaction       Advection

(atm)              (kg/hr)       (kg/hr)              (percent)       (percent)

Air                 1.52e-011       720       89.8                   72               8.98

Water            1.1e-013       50.8       26.4                      5.08              2.64

Soil              1.01e-011       113        0                          11.3             0

Sediment      1e-013          0.0127     0.00119               0.00127       0.000119

Persistence Time: 153 hr

Reaction Time: 173 hr

Advection Time: 1.32e+003 hr

Percent Reacted: 88.4

Percent Advected: 11.6

Half-Lives (hr), (based upon Biowin (Ultimate) and Aopwin):

Air: 8.642

Water: 360

Soil: 720

Sediment: 3240

Biowin estimate: 3.181 (weeks )

Advection Times (hr):

Air: 100

Water: 1000

Sediment: 5e+004

Level III Fugacity Model (Full-Output):

=======================================

Chem Name : 2-Propenoic acid, 2-methyl-, monoester with 1,2-propanediol

Molecular Wt: 144.17

Henry's LC : 1.2e-007 atm-m3/mole (calc VP/Wsol)

Vapor Press : 0.0825 mm Hg (user-entered)

Log Kow : 0.97 (user-entered)

Soil Koc : 10 (KOCWIN MCI method)

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air                 0.0011 8.64 0

Water                99.8 360 1000

Soil                     0.0145 720 0

Sediment            0.225 3.24e+003 0

Fugacity       Reaction       Advection       Reaction       Advection

(atm)              (kg/hr)       (kg/hr)              (percent)       (percent)

Air              6.4e-015       0.303       0.0378              0.0303       0.00378

Water       1.43e-012       658              342              65.8              34.2

Soil           4.26e-015       0.0477       0                     0.00477       0

Sediment 1.3e-012       0.165       0.0154              0.0165       0.00154

Persistence Time: 343 hr

Reaction Time: 520 hr

Advection Time: 1e+003 hr

Percent Reacted: 65.8

Percent Advected: 34.2

Half-Lives (hr), (based upon Biowin (Ultimate) and Aopwin):

Air: 8.642

Water: 360

Soil: 720

Sediment: 3240

Biowin estimate: 3.181 (weeks )

Advection Times (hr):

Air: 100

Water: 1000

Sediment: 5e+004

Applicant's summary and conclusion

Conclusions:

Using a valid modeling method, if hydroxypropyl methacrylate is released into air, it mainly partitions into soil and to a lesser degree into water; if it is released into water, it mainly remains in the water. 

Executive summary:

Using a valid modeling method, if hydroxypropyl methacrylate is released into air, it mainly partitions into soil and to a lesser degree into water; if it is released into water, it mainly remains in the water.