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CAS Number: 496-64-0

SMILES : O=C1C(=CC=CO1)O

CHEM : 2H-PYRAN-2-ONE, 3-HYDROXY-

MOL FOR: C5 H4 O3

MOL WT : 112.09

------------------------------ 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) = -1.13

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

Boiling Pt (deg C): 282.33 (Adapted Stein & Brown method)

Melting Pt (deg C): 29.99 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 9E-005 (Modified Grain method)

VP (Pa, 25 deg C) : 0.012 (Modified Grain method)

MP (exp database): 93.8 deg C

Subcooled liquid VP: 0.000416 mm Hg (25 deg C, Mod-Grain method)

: 0.0555 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 9.882e+005

log Kow used: -1.13 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 26068 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Acrylates

Vinyl/Allyl Alcohols

Vinyl/Allyl Esters

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

Bond Method : 3.81E-004 atm-m3/mole (3.86E+001 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: 1.343E-011 atm-m3/mole (1.361E-006 Pa-m3/mole)

VP: 9E-005 mm Hg (source: MPBPVP)

WS: 9.88E+005 mg/L (source: WSKOWWIN)

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

Log Kow used: -1.13 (KowWin est)

Log Kaw used: -1.808 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 0.678

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0271

Biowin2 (Non-Linear Model) : 0.9987

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.2517 (days-weeks )

Biowin4 (Primary Survey Model) : 4.0444 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.9021

Biowin6 (MITI Non-Linear Model): 0.9441

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.9201

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): 0.0555 Pa (0.000416 mm Hg)

Log Koa (Koawin est ): 0.678

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

Mackay model : 5.41E-005

Octanol/air (Koa) model: 1.17E-012

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00195

Mackay model : 0.00431

Octanol/air (Koa) model: 9.36E-011

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 66.6400 E-12 cm3/molecule-sec

Half-Life = 0.161 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.926 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 0.810000 E-17 cm3/molecule-sec

Half-Life = 1.415 Days (at 7E11 mol/cm3)

Half-Life = 33.956 Hrs

Fraction sorbed to airborne particulates (phi):

0.00313 (Junge-Pankow, Mackay avg)

9.36E-011 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1 L/kg (MCI method)

Log Koc: 0.000 (MCI method)

Koc : 0.6653 L/kg (Kow method)

Log Koc: -0.177 (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) = -2.6974 days (HL = 0.002007 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.048 (BCF = 0.8944)

Log BAF Arnot-Gobas method (upper trophic) = -0.048 (BAF = 0.8944)

log Kow used: -1.13 (estimated)

Volatilization from Water:

Henry LC: 0.000381 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2.707 hours

Half-Life from Model Lake : 118.3 hours (4.93 days)

Removal In Wastewater Treatment:

Total removal: 16.34 percent

Total biodegradation: 0.08 percent

Total sludge adsorption: 1.53 percent

Total to Air: 14.72 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 2.77 3.46 1000

Water 56.4 208 1000

Soil 40.8 416 1000

Sediment 0.0996 1.87e+003 0

Persistence Time: 112 hr

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