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CAS Number: 1165-39-5
SMILES : C12C=COC1Oc3cc(OC)c(C(C5)=C(C(=O)OC5)C(=O)O4)c4c23
CHEM : Aflatoxin G1
MOL FOR: C17 H12 O7
MOL WT : 328.28
------------------------------ 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) = 0.50
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 511.27 (Adapted Stein & Brown method)
Melting Pt (deg C): 217.86 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.86E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 7.81E-009 (Modified Grain method)
MP (exp database): 245 deg C
Subcooled liquid VP: 1.42E-008 mm Hg (25 deg C, Mod-Grain method)
: 1.9E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3152
log Kow used: 0.50 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 20.319 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acrylates
Vinyl/Allyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.96E-013 atm-m3/mole (5.03E-008 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: 8.030E-015 atm-m3/mole (8.137E-010 Pa-m3/mole)
VP: 5.86E-011 mm Hg (source: MPBPVP)
WS: 3.15E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.50 (KowWin est)
Log Kaw used: -10.693 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.193
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9107
Biowin2 (Non-Linear Model) : 0.9997
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5544 (weeks-months)
Biowin4 (Primary Survey Model) : 3.9080 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8781
Biowin6 (MITI Non-Linear Model): 0.7828
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6746
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): 1.89E-006 Pa (1.42E-008 mm Hg)
Log Koa (Koawin est ): 11.193
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.58
Octanol/air (Koa) model: 0.0383
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.983
Mackay model : 0.992
Octanol/air (Koa) model: 0.754
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 295.1662 E-12 cm3/molecule-sec
Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 26.091 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 19.337500 E-17 cm3/molecule-sec
Half-Life = 0.059 Days (at 7E11 mol/cm3)
Half-Life = 1.422 Hrs
Fraction sorbed to airborne particulates (phi):
0.988 (Junge-Pankow, Mackay avg)
0.754 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 73.78 L/kg (MCI method)
Log Koc: 1.868 (MCI method)
Koc : 12.35 L/kg (Kow method)
Log Koc: 1.092 (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) = -2.9951 days (HL = 0.001011 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.021 (BCF = 0.9524)
Log BAF Arnot-Gobas method (upper trophic) = -0.021 (BAF = 0.9524)
log Kow used: 0.50 (estimated)
Volatilization from Water:
Henry LC: 4.96E-013 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.139E+009 hours (8.911E+007 days)
Half-Life from Model Lake : 2.333E+010 hours (9.721E+008 days)
Removal In Wastewater Treatment:
Total removal: 1.86 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.77 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 0.000812 0.54 1000
Water 19.1 900 1000
Soil 80.8 1.8e+003 1000
Sediment 0.104 8.1e+003 0
Persistence Time: 1.52e+003 hr