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CAS Number: 498-24-8


CHEM : 2-Butenedioic acid, 2-methyl-, (E)-


MOL WT : 130.10

------------------------------ 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) = 0.60

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

Boiling Pt (deg C): 296.33 (Adapted Stein & Brown method)

Melting Pt (deg C): 88.30 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 2.99E-005 (Modified Grain method)

VP (Pa, 25 deg C) : 0.00399 (Modified Grain method)

MP (exp database): 204.5 deg C

Subcooled liquid VP: 0.00237 mm Hg (25 deg C, Mod-Grain method)

: 0.316 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 6.99e+004

log Kow used: 0.60 (estimated)

no-melting pt equation used

Water Sol (Exper. database match) = 7.83e+005 mg/L (25 deg C)


Water Sol (Exper. database match) = 2.63e+004 mg/L (18 deg C)


Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1.747e+005 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Neutral Organics-acid

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

Bond Method : 2.12E-012 atm-m3/mole (2.15E-007 Pa-m3/mole)

Group Method: 5.35E-013 atm-m3/mole (5.42E-008 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: 7.322E-011 atm-m3/mole (7.419E-006 Pa-m3/mole)

VP: 2.99E-005 mm Hg (source: MPBPVP)

WS: 6.99E+004 mg/L (source: WSKOWWIN)

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

Log Kow used: 0.60 (KowWin est)

Log Kaw used: -10.062 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 10.662

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8310

Biowin2 (Non-Linear Model) : 0.9204

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.6409 (days-weeks )

Biowin4 (Primary Survey Model) : 4.4312 (hours-days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6940

Biowin6 (MITI Non-Linear Model): 0.7478

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 1.0565

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): 0.316 Pa (0.00237 mm Hg)

Log Koa (Koawin est ): 10.662

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

Mackay model : 9.49E-006

Octanol/air (Koa) model: 0.0113

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000343

Mackay model : 0.000759

Octanol/air (Koa) model: 0.474

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 11.8212 E-12 cm3/molecule-sec

Half-Life = 0.905 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 10.858 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec

Half-Life = 1.007 Days (at 7E11 mol/cm3)

Half-Life = 24.179 Hrs

Fraction sorbed to airborne particulates (phi):

0.000551 (Junge-Pankow, Mackay avg)

0.474 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 12 L/kg (MCI method)

Log Koc: 1.079 (MCI method)

Koc : 3.073 L/kg (Kow method)

Log Koc: 0.488 (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) = -0.5813 days (HL = 0.2623 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.108 (BCF = 1.282)

Log BAF Arnot-Gobas method (upper trophic) = 0.108 (BAF = 1.282)

log Kow used: 0.60 (estimated)

Volatilization from Water:

Henry LC: 5.35E-013 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 1.248E+009 hours (5.201E+007 days)

Half-Life from Model Lake : 1.362E+010 hours (5.674E+008 days)

Removal In Wastewater Treatment:

Total removal: 1.86 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.77 percent

Total to Air: 0.00 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.76e-005 11.4 1000

Water 27.4 208 1000

Soil 72.5 416 1000

Sediment 0.0597 1.87e+003 0

Persistence Time: 418 hr

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