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CAS Num: 000497-23-4


CHEM : 2(5H)-Furanone


MOL WT : 84.08

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

Physical Property Inputs:

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

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

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

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

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

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

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.67 estimate) = -0.52

Log Kow (Exper. database match) = -0.60

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

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

Boiling Pt (deg C): 179.67 (Adapted Stein & Brown method)

Melting Pt (deg C): -40.90 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.981 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 131 (Mean VP of Antoine & Grain methods)

MP (exp database): 4.5 deg C

BP (exp database): 86.5 @ 12 mm Hg deg C

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

Water Solubility at 25 deg C (mg/L): 4.178e+005

log Kow used: -0.60 (expkow database)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 48932 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


Vinyl/Allyl Esters

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

Bond Method : 4.81E-005 atm-m3/mole (4.88E+000 Pa-m3/mole)

Group Method: 9.74E-006 atm-m3/mole (9.87E-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: 2.598E-007 atm-m3/mole (2.632E-002 Pa-m3/mole)

VP: 0.981 mm Hg (source: MPBPVP)

WS: 4.18E+005 mg/L (source: WSKOWWIN)

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

Log Kow used: -0.60 (exp database)

Log Kaw used: -2.706 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 2.106

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8817

Biowin2 (Non-Linear Model) : 0.9973

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.1536 (weeks )

Biowin4 (Primary Survey Model) : 3.9554 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.8379

Biowin6 (MITI Non-Linear Model): 0.9447

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.7409

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): 119 Pa (0.891 mm Hg)

Log Koa (Koawin est ): 2.106

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

Mackay model : 2.53E-008

Octanol/air (Koa) model: 3.13E-011

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 9.12E-007

Mackay model : 2.02E-006

Octanol/air (Koa) model: 2.51E-009

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 12.2364 E-12 cm3/molecule-sec

Half-Life = 0.874 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 10.489 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):

1.47E-006 (Junge-Pankow, Mackay avg)

2.51E-009 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 6.477 L/kg (MCI method)

Log Koc: 0.811 (MCI method)

Koc : 3.37 L/kg (Kow method)

Log Koc: 0.528 (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) = -2.4037 days (HL = 0.003948 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.047 (BCF = 0.8979)

Log BAF Arnot-Gobas method (upper trophic) = -0.047 (BAF = 0.8979)

log Kow used: -0.60 (expkow database)

Volatilization from Water:

Henry LC: 9.74E-006 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 56.05 hours (2.336 days)

Half-Life from Model Lake : 688.4 hours (28.68 days)

Removal In Wastewater Treatment:

Total removal: 2.38 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.75 percent

Total to Air: 0.54 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 2.46 20.6 1000

Water 41.8 360 1000

Soil 55.7 720 1000

Sediment 0.0879 3.24e+003 0

Persistence Time: 353 hr

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