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CAS Number: 60263-07-2
SMILES : COC(=O)CC1(C=CC(=O)C=C1)O
CHEM :
MOL FOR: C9 H10 O4
MOL WT : 182.18
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = -0.56
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 295.83 (Adapted Stein & Brown method)
Melting Pt (deg C): 80.12 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.26E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00701 (Modified Grain method)
Subcooled liquid VP: 0.000176 mm Hg (25 deg C, Mod-Grain method)
: 0.0235 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 5.227e+005
log Kow used: -0.56 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 79982 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Vinyl/Allyl Ketones
Vinyl/Allyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.30E-012 atm-m3/mole (1.32E-007 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: 2.412E-011 atm-m3/mole (2.444E-006 Pa-m3/mole)
VP: 5.26E-005 mm Hg (source: MPBPVP)
WS: 5.23E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.56 (KowWin est)
Log Kaw used: -10.275 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.715
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6579
Biowin2 (Non-Linear Model) : 0.9109
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7022 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6382 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7738
Biowin6 (MITI Non-Linear Model): 0.8188
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0659
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.0235 Pa (0.000176 mm Hg)
Log Koa (Koawin est ): 9.715
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000128
Octanol/air (Koa) model: 0.00127
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0046
Mackay model : 0.0101
Octanol/air (Koa) model: 0.0925
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 24.0179 E-12 cm3/molecule-sec
Half-Life = 0.445 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.344 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.350000 E-17 cm3/molecule-sec
Half-Life = 3.274 Days (at 7E11 mol/cm3)
Half-Life = 78.583 Hrs
Fraction sorbed to airborne particulates (phi):
0.00736 (Junge-Pankow, Mackay avg)
0.0925 (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 : 2.157 L/kg (Kow method)
Log Koc: 0.334 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 4.049E-003 L/mol-sec
Kb Half-Life at pH 8: 5.424 years
Kb Half-Life at pH 7: 54.237 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) = -2.7506 days (HL = 0.001776 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.047 (BCF = 0.8983)
Log BAF Arnot-Gobas method (upper trophic) = -0.047 (BAF = 0.8983)
log Kow used: -0.56 (estimated)
Volatilization from Water:
Henry LC: 1.3E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.079E+008 hours (2.533E+007 days)
Half-Life from Model Lake : 6.631E+009 hours (2.763E+008 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.55e-005 9.41 1000
Water 35 900 1000
Soil 64.9 1.8e+003 1000
Sediment 0.0835 8.1e+003 0
Persistence Time: 1.15e+003 hr