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CAS Number: 6018-41-3
SMILES : O=C(C1=COC(=O)C=C1)OC
CHEM : 2H-Pyran-5-carboxylic acid, 2-oxo-, methyl ester
MOL FOR: C7 H6 O4
MOL WT : 154.12
------------------------------ 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) = -0.65
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 278.77 (Adapted Stein & Brown method)
Melting Pt (deg C): 21.92 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0057 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 0.76 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.602e+005
log Kow used: -0.65 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 120 mg/L (37 deg C)
Exper. Ref: BEILSTEIN
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 64403 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.61E-007 atm-m3/mole (4.67E-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: 4.442E-009 atm-m3/mole (4.501E-004 Pa-m3/mole)
VP: 0.0057 mm Hg (source: MPBPVP)
WS: 2.6E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.65 (KowWin est)
Log Kaw used: -4.725 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.075
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0225
Biowin2 (Non-Linear Model) : 0.9999
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1390 (weeks )
Biowin4 (Primary Survey Model) : 4.0833 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9601
Biowin6 (MITI Non-Linear Model): 0.9558
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8796
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): 0.797 Pa (0.00598 mm Hg)
Log Koa (Koawin est ): 4.075
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.76E-006
Octanol/air (Koa) model: 2.92E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000136
Mackay model : 0.000301
Octanol/air (Koa) model: 2.33E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 23.4926 E-12 cm3/molecule-sec
Half-Life = 0.455 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.464 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):
0.000218 (Junge-Pankow, Mackay avg)
2.33E-007 (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 : 2.719 L/kg (Kow method)
Log Koc: 0.434 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.069E-003 L/mol-sec
Kb Half-Life at pH 8: 10.614 years
Kb Half-Life at pH 7: 106.143 years
(Total Kb applies only to esters, carbmates, alkyl halides)
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) = -3.1109 days (HL = 0.0007747 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.047 (BCF = 0.8974)
Log BAF Arnot-Gobas method (upper trophic) = -0.047 (BAF = 0.8974)
log Kow used: -0.65 (estimated)
Volatilization from Water:
Henry LC: 4.61E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1578 hours (65.75 days)
Half-Life from Model Lake : 1.732E+004 hours (721.6 days)
Removal In Wastewater Treatment:
Total removal: 1.87 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 percent
Total to Air: 0.03 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.911 8.27 1000
Water 39.1 360 1000
Soil 59.9 720 1000
Sediment 0.088 3.24e+003 0
Persistence Time: 388 hr