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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