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CAS Number:
SMILES : CC(=O)c1c2c(C=CC(=O)O2)cc(c1OC)OC
CHEM :
MOL FOR: C13 H12 O5
MOL WT : 248.24
------------------------------ 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) = 0.84
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 391.31 (Adapted Stein & Brown method)
Melting Pt (deg C): 136.82 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.01E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000135 (Modified Grain method)
Subcooled liquid VP: 1.35E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.0018 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 4653
log Kow used: 0.84 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 771.79 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.43E-011 atm-m3/mole (4.49E-006 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: 7.090E-011 atm-m3/mole (7.184E-006 Pa-m3/mole)
VP: 1.01E-006 mm Hg (source: MPBPVP)
WS: 4.65E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.84 (KowWin est)
Log Kaw used: -8.742 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.582
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0742
Biowin2 (Non-Linear Model) : 0.9995
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6521 (weeks-months)
Biowin4 (Primary Survey Model) : 3.8506 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8474
Biowin6 (MITI Non-Linear Model): 0.8205
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4909
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): 0.0018 Pa (1.35E-005 mm Hg)
Log Koa (Koawin est ): 9.582
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00167
Octanol/air (Koa) model: 0.000938
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0568
Mackay model : 0.118
Octanol/air (Koa) model: 0.0698
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 18.4555 E-12 cm3/molecule-sec
Half-Life = 0.580 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.955 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec
Half-Life = 0.546 Days (at 7E11 mol/cm3)
Half-Life = 13.097 Hrs
Fraction sorbed to airborne particulates (phi):
0.0872 (Junge-Pankow, Mackay avg)
0.0698 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 19.4 L/kg (MCI method)
Log Koc: 1.288 (MCI method)
Koc : 42.81 L/kg (Kow method)
Log Koc: 1.632 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.7261 days (HL = 0.01879 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.078 (BCF = 1.197)
Log BAF Arnot-Gobas method (upper trophic) = 0.078 (BAF = 1.197)
log Kow used: 0.84 (estimated)
Volatilization from Water:
Henry LC: 4.43E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.082E+007 hours (8.676E+005 days)
Half-Life from Model Lake : 2.272E+008 hours (9.465E+006 days)
Removal In Wastewater Treatment:
Total removal: 1.87 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.78 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 0.000512 6.75 1000
Water 29.4 900 1000
Soil 70.5 1.8e+003 1000
Sediment 0.0833 8.1e+003 0
Persistence Time: 1.26e+003 hr