ATTACHMENT 4

x ATTACHMENT4a: Methylal EPISuiteTM4.1 Calculations – Ultimate 

Fugacity

x ATTACHMENT4b: Methylal EPISuiteTM4.1 Calculations – Primary 

Fugacity

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ATTACHMENT4a: Methylal EPISuiteTM4.1 Calculations – Ultimate 

Fugacity

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CAS Number: 109-87-5

SMILES : O(COC)C

CHEM : Methane, dimethoxyMOL FOR: C3 H8 O2

MOL WT : 76.10

------------------------------ EPI SUMMARY (v4.11) --------------------------

 Physical Property Inputs:

 Log Kow (octanol-water): ------

 Boiling Point (deg C) : ------

 Melting Point (deg C) : ------

 Vapor Pressure (mm Hg) : ------

 Water Solubility (mg/L): ------

 Henry LC (atm-m3/mole) : ------

 Log Octanol-Water Partition Coef (SRC):

 Log Kow (KOWWIN v1.68 estimate) = -0.19

 Log Kow (Exper. database match) = 0.00

 Exper. Ref: HANSCH,C ET AL. (1995)

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):

 Boiling Pt (deg C): 48.02 (Adapted Stein & Brown method)

 Melting Pt (deg C): -95.38 (Mean or Weighted MP)

 VP(mm Hg,25 deg C): 412 (Mean VP of Antoine & Grain methods)

 VP (Pa, 25 deg C) : 5.49E+004 (Mean VP of Antoine & Grain methods)

 MP (exp database): -104.8 deg C

 BP (exp database): 42 deg C

 VP (exp database): 3.98E+02 mm Hg (5.31E+004 Pa) at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.42):

 Water Solubility at 25 deg C (mg/L): 1.329e+005

 log Kow used: 0.00 (expkow database)

 no-melting pt equation used

 Water Sol (Exper. database match) = 2.44e+005 mg/L (16 deg C)

 Exper. Ref: RIDDICK,JA ET AL. (1986)

 Water Sol Estimate from Fragments:

 Wat Sol (v1.01 est) = 5.6838e+005 mg/L

 ECOSAR Class Program (ECOSAR v1.11):

 Class(es) found:

 Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

 Bond Method : 5.06E-005 atm-m3/mole (5.13E+000 Pa-m3/mole)

 Group Method: 2.03E-004 atm-m3/mole (2.06E+001 Pa-m3/mole)

 Exper Database: 1.73E-04 atm-m3/mole (1.75E+001 Pa-m3/mole)

 For Henry LC Comparison Purposes:

 User-Entered Henry LC: not entered

 Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

 HLC: 3.104E-004 atm-m3/mole (3.145E+001 Pa-m3/mole)

 VP: 412 mm Hg (source: MPBPVP)

 WS: 1.33E+005 mg/L (source: WSKOWWIN)

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

 Log Kow used: 0.00 (exp database)

 Log Kaw used: -2.150 (exp database)

 Log Koa (KOAWIN v1.10 estimate): 2.150

 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):

 Biowin1 (Linear Model) : 0.0166

 Biowin2 (Non-Linear Model) : 0.0072

 Expert Survey Biodegradation Results:

 Biowin3 (Ultimate Survey Model): 3.0137 (weeks )

 Biowin4 (Primary Survey Model) : 3.7185 (days-weeks )

 MITI Biodegradation Probability:

 Biowin5 (MITI Linear Model) : 0.5389

O

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H3C

CH3

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 Biowin6 (MITI Non-Linear Model): 0.6417

 Anaerobic Biodegradation Probability:

 Biowin7 (Anaerobic Linear Model): 0.1884

 Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):

 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

 Vapor pressure (liquid/subcooled): 5.31E+004 Pa (398 mm Hg)

 Log Koa (Koawin est ): 2.150

 Kp (particle/gas partition coef. (m3/ug)):

 Mackay model : 5.65E-011

 Octanol/air (Koa) model: 3.47E-011

 Fraction sorbed to airborne particulates (phi):

 Junge-Pankow model : 2.04E-009

 Mackay model : 4.52E-009

 Octanol/air (Koa) model: 2.77E-009

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

 Hydroxyl Radicals Reaction:

 OVERALL OH Rate Constant = 5.0776 E-12 cm3/molecule-sec

 Half-Life = 2.106 Days (12-hr day; 1.5E6 OH/cm3)

 Half-Life = 25.278 Hrs

 Ozone Reaction:

 No Ozone Reaction Estimation

 Fraction sorbed to airborne particulates (phi):

 3.28E-009 (Junge-Pankow, Mackay avg)

 2.77E-009 (Koa method)

 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (KOCWIN v2.00):

 Koc : 1.304 L/kg (MCI method)

 Log Koc: 0.115 (MCI method)

 Koc : 5.545 L/kg (Kow method)

 Log Koc: 0.744 (Kow method)

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:

 Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates (BCFBAF v3.01):

 Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)

 Log Biotransformation Half-life (HL) = -1.2643 days (HL = 0.05441 days)

 Log BCF Arnot-Gobas method (upper trophic) = -0.015 (BCF = 0.9661)

 Log BAF Arnot-Gobas method (upper trophic) = -0.015 (BAF = 0.9661)

 log Kow used: 0.00 (expkow database)

 Volatilization from Water:

 Henry LC: 0.000173 atm-m3/mole (Henry experimental database)

 Half-Life from Model River: 3.842 hours

 Half-Life from Model Lake : 115.1 hours (4.794 days)

 Removal In Wastewater Treatment:

 Total removal: 9.55 percent

 Total biodegradation: 0.09 percent

 Total sludge adsorption: 1.64 percent

 Total to Air: 7.82 percent

 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:

 Mass Amount Half-Life Emissions

 (percent) (hr) (kg/hr)

 Air 12.6 52.4 1000

 Water 47.9 360 1000

 Soil 39.4 720 1000

 Sediment 0.0903 3.24e+003 0

 Persistence Time: 213 hr

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ATTACHMENT4b: Methylal EPISuiteTM4.1 Calculations – Primary

Fugacity

RI
CAS Number: 109-87-5

SMILES : O(COC)C

CHEM : Methane, dimethoxyMOL FOR: C3 H8 O2

MOL WT : 76.10

------------------------------ EPI SUMMARY (v4.00) --------------------------

 Physical Property Inputs:

 Log Kow (octanol-water): ------

 Boiling Point (deg C) : ------

 Melting Point (deg C) : ------

 Vapor Pressure (mm Hg) : ------

 Water Solubility (mg/L): ------

 Henry LC (atm-m3/mole) : ------

 Log Octanol-Water Partition Coef (SRC):

 Log Kow (KOWWIN v1.67 estimate) = -0.19

 Log Kow (Exper. database match) = 0.00

 Exper. Ref: HANSCH,C ET AL. (1995)

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):

 Boiling Pt (deg C): 48.02 (Adapted Stein & Brown method)

 Melting Pt (deg C): -95.38 (Mean or Weighted MP)

 VP(mm Hg,25 deg C): 412 (Mean VP of Antoine & Grain methods)

 VP (Pa, 25 deg C) : 5.49E+004 (Mean VP of Antoine & Grain methods)

 MP (exp database): -104.8 deg C

 BP (exp database): 42 deg C

 VP (exp database): 3.98E+02 mm Hg (5.31E+004 Pa) at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):

 Water Solubility at 25 deg C (mg/L): 1.329e+005

 log Kow used: 0.00 (expkow database)

 no-melting pt equation used

 Water Sol (Exper. database match) = 2.44e+005 mg/L (16 deg C)

 Exper. Ref: RIDDICK,JA ET AL. (1986)

 Water Sol Estimate from Fragments:

 Wat Sol (v1.01 est) = 5.6838e+005 mg/L

 ECOSAR Class Program (ECOSAR v1.00):

 Class(es) found:

 Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

 Bond Method : 5.06E-005 atm-m3/mole (5.13E+000 Pa-m3/mole)

 Group Method: 2.03E-004 atm-m3/mole (2.06E+001 Pa-m3/mole)

 Exper Database: 1.73E-04 atm-m3/mole (1.75E+001 Pa-m3/mole)

 For Henry LC Comparison Purposes:

 User-Entered Henry LC: not entered

 Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

 HLC: 3.104E-004 atm-m3/mole (3.145E+001 Pa-m3/mole)

 VP: 412 mm Hg (source: MPBPVP)

 WS: 1.33E+005 mg/L (source: WSKOWWIN)

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

 Log Kow used: 0.00 (exp database)

 Log Kaw used: -2.150 (exp database)

 Log Koa (KOAWIN v1.10 estimate): 2.150

 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):

 Biowin1 (Linear Model) : 0.0166

 Biowin2 (Non-Linear Model) : 0.0072

 Expert Survey Biodegradation Results:

 Biowin3 (Ultimate Survey Model): 3.0137 (weeks )

 Biowin4 (Primary Survey Model) : 3.7185 (days-weeks )

 MITI Biodegradation Probability:

 Biowin5 (MITI Linear Model) : 0.5389

O

O

H3C

CH3

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 Biowin6 (MITI Non-Linear Model): 0.6417

 Anaerobic Biodegradation Probability:

 Biowin7 (Anaerobic Linear Model): 0.1884

 Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):

 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

 Vapor pressure (liquid/subcooled): 5.31E+004 Pa (398 mm Hg)

 Log Koa (Koawin est ): 2.150

 Kp (particle/gas partition coef. (m3/ug)):

 Mackay model : 5.65E-011

 Octanol/air (Koa) model: 3.47E-011

 Fraction sorbed to airborne particulates (phi):

 Junge-Pankow model : 2.04E-009

 Mackay model : 4.52E-009

 Octanol/air (Koa) model: 2.77E-009

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

 Hydroxyl Radicals Reaction:

 OVERALL OH Rate Constant = 5.0776 E-12 cm3/molecule-sec

 Half-Life = 2.106 Days (12-hr day; 1.5E6 OH/cm3)

 Half-Life = 25.278 Hrs

 Ozone Reaction:

 No Ozone Reaction Estimation

 Fraction sorbed to airborne particulates (phi):

 3.28E-009 (Junge-Pankow, Mackay avg)

 2.77E-009 (Koa method)

 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (KOCWIN v2.00):

 Koc : 1.304 L/kg (MCI method)

 Log Koc: 0.115 (MCI method)

 Koc : 5.545 L/kg (Kow method)

 Log Koc: 0.744 (Kow method)

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:

 Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates (BCFBAF v3.00):

 Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)

 Log Biotransformation Half-life (HL) = -1.2643 days (HL = 0.05441 days)

 Log BCF Arnot-Gobas method (upper trophic) = -0.015 (BCF = 0.9661)

 Log BAF Arnot-Gobas method (upper trophic) = -0.015 (BAF = 0.9661)

 log Kow used: 0.00 (expkow database)

 Volatilization from Water:

 Henry LC: 0.000173 atm-m3/mole (Henry experimental database)

 Half-Life from Model River: 3.842 hours

 Half-Life from Model Lake : 115.1 hours (4.794 days)

 Removal In Wastewater Treatment:

 Total removal: 9.55 percent

 Total biodegradation: 0.09 percent

 Total sludge adsorption: 1.64 percent

 Total to Air: 7.82 percent

 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:

 Mass Amount Half-Life Emissions

 (percent) (hr) (kg/hr)

 Air 14.3 52.4 1000

 Water 43.4 208 1000

 Soil 42.2 416 1000

 Sediment 0.0773 1.87e+003 0

 Persistence Time: 169 hr

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