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CAS Number: 67860-02-0
SMILES : CC(O)C(=O)OC1=C(C)OC=CC1(=O)
CHEM : Propanoic acid, 2-hydroxy-, 2-methyl-4-oxo-4H-pyran-3-yl ester
MOL FOR: C9 H10 O5
MOL WT : 198.18
------------------------------ 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) = -0.26
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 320.99 (Adapted Stein & Brown method)
Melting Pt (deg C): 95.56 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.21E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000962 (Modified Grain method)
Subcooled liquid VP: 3.48E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00464 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2.411e+005
log Kow used: -0.26 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Vinyl/Allyl Ketones
Vinyl/Allyl Ethers
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.46E-007 atm-m3/mole (1.48E-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: 7.798E-012 atm-m3/mole (7.901E-007 Pa-m3/mole)
VP: 7.21E-006 mm Hg (source: MPBPVP)
WS: 2.41E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.26 (KowWin est)
Log Kaw used: -5.224 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.964
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6456
Biowin2 (Non-Linear Model) : 0.8190
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0303 (weeks )
Biowin4 (Primary Survey Model) : 3.8883 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7092
Biowin6 (MITI Non-Linear Model): 0.7266
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0195
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): 0.00464 Pa (3.48E-005 mm Hg)
Log Koa (Koawin est ): 4.964
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000647
Octanol/air (Koa) model: 2.26E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0228
Mackay model : 0.0492
Octanol/air (Koa) model: 1.81E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 52.3282 E-12 cm3/molecule-sec
Half-Life = 0.204 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.453 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.312500 E-17 cm3/molecule-sec
Half-Life = 0.873 Days (at 7E11 mol/cm3)
Half-Life = 20.955 Hrs
Fraction sorbed to airborne particulates (phi):
0.036 (Junge-Pankow, Mackay avg)
1.81E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10 L/kg (MCI method)
Log Koc: 1.000 (MCI method)
Koc : 2.566 L/kg (Kow method)
Log Koc: 0.409 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.449E+000 L/mol-sec
Kb Half-Life at pH 8: 5.535 days
Kb Half-Life at pH 7: 55.345 days
(Total Kb applies only to esters, carbmates, alkyl halides)
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) = -2.6538 days (HL = 0.002219 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.044 (BCF = 0.9036)
Log BAF Arnot-Gobas method (upper trophic) = -0.044 (BAF = 0.9036)
log Kow used: -0.26 (estimated)
Volatilization from Water:
Henry LC: 1.46E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5647 hours (235.3 days)
Half-Life from Model Lake : 6.172E+004 hours (2572 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 0.434 3.98 1000
Water 38.6 360 1000
Soil 60.9 720 1000
Sediment 0.0869 3.24e+003 0
Persistence Time: 397 hr