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CAS Num: 000096-48-0

SMILES : O=C(OCC1)C1

CHEM : 2(3H)-Furanone, dihydro-

MOL FOR: C4 H6 O2

MOL WT : 86.09

------------------------------ 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) = -0.31

Log Kow (Exper. database match) = -0.64

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

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

Boiling Pt (deg C): 176.93 (Adapted Stein & Brown method)

Melting Pt (deg C): -42.08 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.295 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 39.4 (Mean VP of Antoine & Grain methods)

MP (exp database): -43.3 deg C

BP (exp database): 204 deg C

VP (exp database): 4.50E-01 mm Hg (6.00E+001 Pa) at 25 deg C

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

Water Solubility at 25 deg C (mg/L): 4.475e+005

log Kow used: -0.64 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 1e+006 mg/L ( deg C)

Exper. Ref: WEAST,RC (1972)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 58536 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 1.03E-004 atm-m3/mole (1.04E+001 Pa-m3/mole)

Group Method: 1.81E-005 atm-m3/mole (1.84E+000 Pa-m3/mole)

Exper Database: 5.27E-08 atm-m3/mole (5.34E-003 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: 7.467E-008 atm-m3/mole (7.566E-003 Pa-m3/mole)

VP: 0.295 mm Hg (source: MPBPVP)

WS: 4.48E+005 mg/L (source: WSKOWWIN)

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

Log Kow used: -0.64 (exp database)

Log Kaw used: -5.667 (exp database)

Log Koa (KOAWIN v1.10 estimate): 5.027

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8807

Biowin2 (Non-Linear Model) : 0.9972

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.1491 (weeks )

Biowin4 (Primary Survey Model) : 3.9525 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.8589

Biowin6 (MITI Non-Linear Model): 0.9607

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.6479

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): 60 Pa (0.45 mm Hg)

Log Koa (Koawin est ): 5.027

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

Mackay model : 5E-008

Octanol/air (Koa) model: 2.61E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.81E-006

Mackay model : 4E-006

Octanol/air (Koa) model: 2.09E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 2.3087 E-12 cm3/molecule-sec

Half-Life = 4.633 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 55.596 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

2.9E-006 (Junge-Pankow, Mackay avg)

2.09E-006 (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 : 3.203 L/kg (Kow method)

Log Koc: 0.506 (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) = -2.4263 days (HL = 0.003747 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.047 (BCF = 0.8974)

Log BAF Arnot-Gobas method (upper trophic) = -0.047 (BAF = 0.8974)

log Kow used: -0.64 (expkow database)

Volatilization from Water:

Henry LC: 5.27E-008 atm-m3/mole (Henry experimental database)

Half-Life from Model River: 1.031E+004 hours (429.5 days)

Half-Life from Model Lake : 1.125E+005 hours (4689 days)

Removal In Wastewater Treatment:

Total removal: 1.85 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.76 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 0.966 111 1000

Water 34.1 360 1000

Soil 64.8 720 1000

Sediment 0.0718 3.24e+003 0

Persistence Time: 562 hr

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