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CAS Num: 065416-14-0
SMILES : CC(C)C(=O)OC1=C(C)OC=CC1(=O)
CHEM : Propanoic acid, 2-methyl-, 2-methyl-4-oxo-4H-pyran-3-yl ester
MOL FOR: C10 H12 O4
MOL WT : 196.20
------------------------------ 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) = 1.70
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 286.06 (Adapted Stein & Brown method)
Melting Pt (deg C): 71.48 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00149 (Modified Grain method)
VP (Pa, 25 deg C) : 0.198 (Modified Grain method)
Subcooled liquid VP: 0.00408 mm Hg (25 deg C, Mod-Grain method)
: 0.544 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1628
log Kow used: 1.70 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 35635 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 : 1.25E-006 atm-m3/mole (1.26E-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: 2.363E-007 atm-m3/mole (2.394E-002 Pa-m3/mole)
VP: 0.00149 mm Hg (source: MPBPVP)
WS: 1.63E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.70 (KowWin est)
Log Kaw used: -4.292 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.992
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4878
Biowin2 (Non-Linear Model) : 0.6034
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8746 (weeks )
Biowin4 (Primary Survey Model) : 3.7617 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5543
Biowin6 (MITI Non-Linear Model): 0.5124
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1928
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): 0.544 Pa (0.00408 mm Hg)
Log Koa (Koawin est ): 5.992
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.51E-006
Octanol/air (Koa) model: 2.41E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000199
Mackay model : 0.000441
Octanol/air (Koa) model: 1.93E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 50.8520 E-12 cm3/molecule-sec
Half-Life = 0.210 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.524 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):
0.00032 (Junge-Pankow, Mackay avg)
1.93E-005 (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 : 80.32 L/kg (Kow method)
Log Koc: 1.905 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 5.670E-002 L/mol-sec
Kb Half-Life at pH 8: 141.476 days
Kb Half-Life at pH 7: 3.873 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 0.786 (BCF = 6.112 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.7409 days (HL = 0.01816 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.420 (BCF = 2.63)
Log BAF Arnot-Gobas method (upper trophic) = 0.420 (BAF = 2.63)
log Kow used: 1.70 (estimated)
Volatilization from Water:
Henry LC: 1.25E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 657.5 hours (27.4 days)
Half-Life from Model Lake : 7290 hours (303.8 days)
Removal In Wastewater Treatment:
Total removal: 2.12 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.95 percent
Total to Air: 0.07 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.524 4.07 1000
Water 40 360 1000
Soil 59.4 720 1000
Sediment 0.09 3.24e+003 0
Persistence Time: 372 hr