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CAS Number: 1162-65-8
SMILES : C12C=COC1Oc3cc(OC)c(C(C5)=C(C(=O)C5)C(=O)O4)c4c23
CHEM : Aflatoxin B
MOL FOR: C17 H12 O6
MOL WT : 312.28
------------------------------ 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) = 1.23
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 474.03 (Adapted Stein & Brown method)
Melting Pt (deg C): 200.47 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.74E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 2.32E-007 (Modified Grain method)
Subcooled liquid VP: 1.24E-007 mm Hg (25 deg C, Mod-Grain method)
: 1.65E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 918.3
log Kow used: 1.23 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6.619 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acrylates
Vinyl/Allyl Ketones
Vinyl/Allyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.40E-013 atm-m3/mole (1.42E-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: 7.786E-013 atm-m3/mole (7.889E-008 Pa-m3/mole)
VP: 1.74E-009 mm Hg (source: MPBPVP)
WS: 918 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.23 (KowWin est)
Log Kaw used: -11.242 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.472
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7510
Biowin2 (Non-Linear Model) : 0.9791
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4270 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6799 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6997
Biowin6 (MITI Non-Linear Model): 0.5327
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1108
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): 1.65E-005 Pa (1.24E-007 mm Hg)
Log Koa (Koawin est ): 12.472
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.181
Octanol/air (Koa) model: 0.728
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.868
Mackay model : 0.936
Octanol/air (Koa) model: 0.983
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 316.2369 E-12 cm3/molecule-sec
Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 24.352 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):
0.902 (Junge-Pankow, Mackay avg)
0.983 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 59.6 L/kg (MCI method)
Log Koc: 1.775 (MCI method)
Koc : 57.11 L/kg (Kow method)
Log Koc: 1.757 (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 = 0.481 (BCF = 3.03 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.1467 days (HL = 0.007133 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.098 (BCF = 1.252)
Log BAF Arnot-Gobas method (upper trophic) = 0.098 (BAF = 1.252)
log Kow used: 1.23 (estimated)
Volatilization from Water:
Henry LC: 1.4E-013 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7.39E+009 hours (3.079E+008 days)
Half-Life from Model Lake : 8.062E+010 hours (3.359E+009 days)
Removal In Wastewater Treatment:
Total removal: 1.91 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.82 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 1.34e-005 0.517 1000
Water 20.3 900 1000
Soil 79.6 1.8e+003 1000
Sediment 0.0964 8.1e+003 0
Persistence Time: 1.5e+003 hr