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CAS Number: 24280-93-1
SMILES : OC(=O)CCC(C)=CCc1c(O)c2C(=O)OCc2c(C)c1OC
CHEM : (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-met
hylhex-4-enoic acid
MOL FOR: C17 H20 O6
MOL WT : 320.35
------------------------------ EPI SUMMARY (v4.00) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 4.22
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 506.50 (Adapted Stein & Brown method)
Melting Pt (deg C): 215.63 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.59E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 2.12E-008 (Modified Grain method)
MP (exp database): 141 deg C
Subcooled liquid VP: 2.36E-009 mm Hg (25 deg C, Mod-Grain method)
: 3.15E-007 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 22.07
log Kow used: 4.22 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 15.869 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters-acid
Phenols-acid
Salicylates-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.82E-012 atm-m3/mole (3.87E-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: 3.037E-012 atm-m3/mole (3.077E-007 Pa-m3/mole)
VP: 1.59E-010 mm Hg (source: MPBPVP)
WS: 22.1 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.22 (KowWin est)
Log Kaw used: -9.806 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.026
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1990
Biowin2 (Non-Linear Model) : 0.9994
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8446 (weeks )
Biowin4 (Primary Survey Model) : 3.9798 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5794
Biowin6 (MITI Non-Linear Model): 0.4143
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7719
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): 3.15E-007 Pa (2.36E-009 mm Hg)
Log Koa (Koawin est ): 14.026
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.53
Octanol/air (Koa) model: 26.1
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.997
Mackay model : 0.999
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 292.5624 E-12 cm3/molecule-sec
Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 26.323 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec
Half-Life = 0.027 Days (at 7E11 mol/cm3)
Half-Life = 38.378 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.998 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 367.1 L/kg (MCI method)
Log Koc: 2.565 (MCI method)
Koc : 443.7 L/kg (Kow method)
Log Koc: 2.647 (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 v3.00):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.6819 days (HL = 0.0208 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.099 (BCF = 12.56)
Log BAF Arnot-Gobas method (upper trophic) = 1.099 (BAF = 12.56)
log Kow used: 4.22 (estimated)
Volatilization from Water:
Henry LC: 3.82E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.743E+008 hours (1.143E+007 days)
Half-Life from Model Lake : 2.993E+009 hours (1.247E+008 days)
Removal In Wastewater Treatment:
Total removal: 40.99 percent
Total biodegradation: 0.41 percent
Total sludge adsorption: 40.58 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 0.00445 0.37 1000
Water 18 360 1000
Soil 81.7 720 1000
Sediment 0.275 3.24e+003 0
Persistence Time: 716 hr