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CAS Number: 3552-33-8

SMILES : O=C(OC1(=O))C(C)=C1CC

CHEM : 2,5-FURANDIONE, 3-ETHYL-4-METHYL-

MOL FOR: C7 H8 O3

MOL WT : 140.14

------------------------------ 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) = 3.20

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

Boiling Pt (deg C): 214.45 (Adapted Stein & Brown method)

Melting Pt (deg C): -5.20 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.174 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 23.2 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 153.4

log Kow used: 3.20 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 43502 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 1.28E-005 atm-m3/mole (1.30E+000 Pa-m3/mole)

Group Method: Incomplete

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

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

HLC: 2.092E-004 atm-m3/mole (2.119E+001 Pa-m3/mole)

VP: 0.174 mm Hg (source: MPBPVP)

WS: 153 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.20 (KowWin est)

Log Kaw used: -3.281 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.481

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6808

Biowin2 (Non-Linear Model) : 0.7347

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8895 (weeks )

Biowin4 (Primary Survey Model) : 3.6455 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3455

Biowin6 (MITI Non-Linear Model): 0.2589

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.7029

Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

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

Vapor pressure (liquid/subcooled): 21.5 Pa (0.161 mm Hg)

Log Koa (Koawin est ): 6.481

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

Mackay model : 1.4E-007

Octanol/air (Koa) model: 7.43E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 5.05E-006

Mackay model : 1.12E-005

Octanol/air (Koa) model: 5.94E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 14.7123 E-12 cm3/molecule-sec

Half-Life = 0.727 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 8.724 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec

Half-Life = 0.155 Days (at 7E11 mol/cm3)

Half-Life = 3.720 Hrs

Fraction sorbed to airborne particulates (phi):

8.11E-006 (Junge-Pankow, Mackay avg)

5.94E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 10 L/kg (MCI method)

Log Koc: 1.000 (MCI method)

Koc : 172.4 L/kg (Kow method)

Log Koc: 2.237 (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 = 1.781 (BCF = 60.43 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.3972 days (HL = 0.4007 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.923 (BCF = 83.75)

Log BAF Arnot-Gobas method (upper trophic) = 1.923 (BAF = 83.75)

log Kow used: 3.20 (estimated)

Volatilization from Water:

Henry LC: 1.28E-005 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 55.36 hours (2.307 days)

Half-Life from Model Lake : 703.1 hours (29.3 days)

Removal In Wastewater Treatment:

Total removal: 8.43 percent

Total biodegradation: 0.14 percent

Total sludge adsorption: 7.63 percent

Total to Air: 0.67 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.471 3.07 1000

Water 40.3 360 1000

Soil 59.1 720 1000

Sediment 0.0907 3.24e+003 0

Persistence Time: 350 hr

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