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CAS Number: 675-10-5
SMILES : O=C1C=C(O)C=C(C)O1
CHEM : 2H-PYRAN-2-ONE, 4-HYDROXY-6-METHYL-
MOL FOR: C6 H6 O3
MOL WT : 126.11
------------------------------ 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) = -0.58
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 296.33 (Adapted Stein & Brown method)
Melting Pt (deg C): 45.98 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.36E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000448 (Modified Grain method)
MP (exp database): 188-190 de deg C
Subcooled liquid VP: 0.000171 mm Hg (25 deg C, Mod-Grain method)
: 0.0228 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.996e+005
log Kow used: -0.58 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 13997 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Vinyl/Allyl Alcohols
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.40E-007 atm-m3/mole (1.42E-002 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: 1.861E-012 atm-m3/mole (1.886E-007 Pa-m3/mole)
VP: 3.36E-006 mm Hg (source: MPBPVP)
WS: 3E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.58 (KowWin est)
Log Kaw used: -5.242 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.662
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0204
Biowin2 (Non-Linear Model) : 0.9984
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2207 (weeks )
Biowin4 (Primary Survey Model) : 4.0242 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8546
Biowin6 (MITI Non-Linear Model): 0.9177
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9141
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): 0.0228 Pa (0.000171 mm Hg)
Log Koa (Koawin est ): 4.662
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000132
Octanol/air (Koa) model: 1.13E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00473
Mackay model : 0.0104
Octanol/air (Koa) model: 9.02E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 91.2760 E-12 cm3/molecule-sec
Half-Life = 0.117 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.406 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 5.265000 E-17 cm3/molecule-sec
Half-Life = 0.218 Days (at 7E11 mol/cm3)
Half-Life = 5.224 Hrs
Fraction sorbed to airborne particulates (phi):
0.00757 (Junge-Pankow, Mackay avg)
9.02E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.461 L/kg (MCI method)
Log Koc: 0.165 (MCI method)
Koc : 1.34 L/kg (Kow method)
Log Koc: 0.127 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.4189 days (HL = 0.003811 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.047 (BCF = 0.8981)
Log BAF Arnot-Gobas method (upper trophic) = -0.047 (BAF = 0.8981)
log Kow used: -0.58 (estimated)
Volatilization from Water:
Henry LC: 1.4E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4697 hours (195.7 days)
Half-Life from Model Lake : 5.134E+004 hours (2139 days)
Removal In Wastewater Treatment:
Total removal: 1.86 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.243 1.83 1000
Water 45.9 360 1000
Soil 53.8 720 1000
Sediment 0.0867 3.24e+003 0
Persistence Time: 357 hr