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CAS Number: 7220-81-7
SMILES : O=C1C2=C(c5c(c4c(cc5OC)OC3C4CCO3)O1)CCC2(=O)
CHEM : AFLATOXIN B2
MOL FOR: C17 H14 O6
MOL WT : 314.30
------------------------------ 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) = 1.45
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 472.50 (Adapted Stein & Brown method)
Melting Pt (deg C): 199.75 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.65E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 2.21E-008 (Modified Grain method)
MP (exp database): 287.5 deg C
Subcooled liquid VP: 1.35E-007 mm Hg (25 deg C, Mod-Grain method)
: 1.8E-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): 585.4
log Kow used: 1.45 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 7.7826 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acrylates
Vinyl/Allyl Ketones
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.99E-015 atm-m3/mole (3.03E-010 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: 1.166E-013 atm-m3/mole (1.181E-008 Pa-m3/mole)
VP: 1.65E-010 mm Hg (source: MPBPVP)
WS: 585 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.45 (KowWin est)
Log Kaw used: -12.913 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.363
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7501
Biowin2 (Non-Linear Model) : 0.9785
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4226 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6770 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7207
Biowin6 (MITI Non-Linear Model): 0.6198
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0179
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): 1.8E-005 Pa (1.35E-007 mm Hg)
Log Koa (Koawin est ): 14.363
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.167
Octanol/air (Koa) model: 56.6
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.858
Mackay model : 0.93
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 250.2001 E-12 cm3/molecule-sec
Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.513 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec
Half-Life = 0.084 Days (at 7E11 mol/cm3)
Half-Life = 2.015 Hrs
Fraction sorbed to airborne particulates (phi):
0.894 (Junge-Pankow, Mackay avg)
1 (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 : 75.58 L/kg (Kow method)
Log Koc: 1.878 (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 = 0.623 (BCF = 4.201 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.0910 days (HL = 0.008109 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.176 (BCF = 1.501)
Log BAF Arnot-Gobas method (upper trophic) = 0.176 (BAF = 1.501)
log Kow used: 1.45 (estimated)
Volatilization from Water:
Henry LC: 2.99E-015 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.471E+011 hours (1.446E+010 days)
Half-Life from Model Lake : 3.787E+012 hours (1.578E+011 days)
Removal In Wastewater Treatment:
Total removal: 1.96 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.87 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 2.8e-006 0.68 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