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CAS Number: 35817-27-7
SMILES : CCOC1=CC(=O)Oc2c1cccc2
CHEM :
MOL FOR: C11 H10 O3
MOL WT : 190.20
------------------------------ 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) = 1.29
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 331.81 (Adapted Stein & Brown method)
Melting Pt (deg C): 81.57 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000102 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0136 (Modified Grain method)
Subcooled liquid VP: 0.000355 mm Hg (25 deg C, Mod-Grain method)
: 0.0473 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3846
log Kow used: 1.29 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2333 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Vinyl/Allyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.57E-007 atm-m3/mole (8.68E-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: 6.637E-009 atm-m3/mole (6.725E-004 Pa-m3/mole)
VP: 0.000102 mm Hg (source: MPBPVP)
WS: 3.85E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.29 (KowWin est)
Log Kaw used: -4.455 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.745
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4838
Biowin2 (Non-Linear Model) : 0.7227
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9104 (weeks )
Biowin4 (Primary Survey Model) : 3.7925 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5804
Biowin6 (MITI Non-Linear Model): 0.5822
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2419
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): 0.0473 Pa (0.000355 mm Hg)
Log Koa (Koawin est ): 5.745
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.34E-005
Octanol/air (Koa) model: 1.36E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00228
Mackay model : 0.00504
Octanol/air (Koa) model: 1.09E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 47.6035 E-12 cm3/molecule-sec
Half-Life = 0.225 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.696 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 10.500000 E-17 cm3/molecule-sec
Half-Life = 0.109 Days (at 7E11 mol/cm3)
Half-Life = 2.619 Hrs
Fraction sorbed to airborne particulates (phi):
0.00366 (Junge-Pankow, Mackay avg)
1.09E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 95.65 L/kg (MCI method)
Log Koc: 1.981 (MCI method)
Koc : 30.37 L/kg (Kow method)
Log Koc: 1.482 (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 v3.01):
Log BCF from regression-based method = 0.521 (BCF = 3.32 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9072 days (HL = 0.1238 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.413 (BCF = 2.591)
Log BAF Arnot-Gobas method (upper trophic) = 0.413 (BAF = 2.591)
log Kow used: 1.29 (estimated)
Volatilization from Water:
Henry LC: 8.57E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 943.6 hours (39.32 days)
Half-Life from Model Lake : 1.041E+004 hours (433.7 days)
Removal In Wastewater Treatment:
Total removal: 1.97 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.83 percent
Total to Air: 0.05 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.192 1.76 1000
Water 28.4 360 1000
Soil 71.3 720 1000
Sediment 0.161 3.24e+003 0
Persistence Time: 437 hr