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CAS Number: 89-32-7

SMILES : O=C(OC(=O)c1cc(c(c2)C(=O)O3)C3(=O))c12

CHEM : 1H,3H-Benzo 1,2-c:4,5-c' difuran-1,3,5,7-tetrone

MOL FOR: C10 H2 O6

MOL WT : 218.12

------------------------------ 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) = 2.14

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

Boiling Pt (deg C): 356.05 (Adapted Stein & Brown method)

Melting Pt (deg C): 107.56 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 4.75E-006 (Modified Grain method)

VP (Pa, 25 deg C) : 0.000634 (Modified Grain method)

MP (exp database): 152.5 deg C

Subcooled liquid VP: 9.48E-005 mm Hg (25 deg C, Mod-Grain method)

: 0.0126 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 519.1

log Kow used: 2.14 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 3.6199e+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 : 7.47E-009 atm-m3/mole (7.57E-004 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: 2.626E-009 atm-m3/mole (2.661E-004 Pa-m3/mole)

VP: 4.75E-006 mm Hg (source: MPBPVP)

WS: 519 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.14 (KowWin est)

Log Kaw used: -6.515 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.655

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6437

Biowin2 (Non-Linear Model) : 0.4779

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7171 (weeks-months)

Biowin4 (Primary Survey Model) : 3.5330 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.0797

Biowin6 (MITI Non-Linear Model): 0.0284

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.6452

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): 0.0126 Pa (9.48E-005 mm Hg)

Log Koa (Koawin est ): 8.655

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

Mackay model : 0.000237

Octanol/air (Koa) model: 0.000111

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0085

Mackay model : 0.0186

Octanol/air (Koa) model: 0.0088

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 0.2879 E-12 cm3/molecule-sec

Half-Life = 37.155 Days (12-hr day; 1.5E6 OH/cm3)

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.0136 (Junge-Pankow, Mackay avg)

0.0088 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 21.85 L/kg (MCI method)

Log Koc: 1.340 (MCI method)

Koc : 44.69 L/kg (Kow method)

Log Koc: 1.650 (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 = 1.082 (BCF = 12.08 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.8347 days (HL = 0.1463 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.060 (BCF = 11.48)

Log BAF Arnot-Gobas method (upper trophic) = 1.060 (BAF = 11.48)

log Kow used: 2.14 (estimated)

Volatilization from Water:

Henry LC: 7.47E-009 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.158E+005 hours (4823 days)

Half-Life from Model Lake : 1.263E+006 hours (5.262E+004 days)

Removal In Wastewater Treatment:

Total removal: 2.40 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.30 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 0.0804 892 1000

Water 28.5 900 1000

Soil 71.3 1.8e+003 1000

Sediment 0.0841 8.1e+003 0

Persistence Time: 1.27e+003 hr

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