This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Number: 10048-13-2
SMILES : COc4cc2OC1OC=CC1c2c5oc3cccc(O)c3C(=O)c45
CHEM : Sterigmatocystin
MOL FOR: C18 H12 O6
MOL WT : 324.29
------------------------------ 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) = 3.81
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 479.30 (Adapted Stein & Brown method)
Melting Pt (deg C): 202.93 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.73E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 2.3E-008 (Modified Grain method)
Subcooled liquid VP: 1.31E-008 mm Hg (25 deg C, Mod-Grain method)
: 1.75E-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): 1.44
log Kow used: 3.81 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4.4029 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols
Vinyl/Allyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.83E-012 atm-m3/mole (2.87E-007 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: 5.126E-011 atm-m3/mole (5.194E-006 Pa-m3/mole)
VP: 1.73E-010 mm Hg (source: MPBPVP)
WS: 1.44 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.81 (KowWin est)
Log Kaw used: -9.937 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.747
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6869
Biowin2 (Non-Linear Model) : 0.6233
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3167 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4733 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3696
Biowin6 (MITI Non-Linear Model): 0.0923
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0266
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): 1.75E-006 Pa (1.31E-008 mm Hg)
Log Koa (Koawin est ): 13.747
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.72
Octanol/air (Koa) model: 13.7
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.984
Mackay model : 0.993
Octanol/air (Koa) model: 0.999
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 278.8442 E-12 cm3/molecule-sec
Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 27.618 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 5.687500 E-17 cm3/molecule-sec
Half-Life = 0.201 Days (at 7E11 mol/cm3)
Half-Life = 4.836 Hrs
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.988 (Junge-Pankow, Mackay avg)
0.999 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1723 L/kg (MCI method)
Log Koc: 3.236 (MCI method)
Koc : 2607 L/kg (Kow method)
Log Koc: 3.416 (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 = 1.599 (BCF = 39.7 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.3633 days (HL = 0.004332 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.825 (BCF = 6.679)
Log BAF Arnot-Gobas method (upper trophic) = 0.825 (BAF = 6.679)
log Kow used: 3.81 (estimated)
Volatilization from Water:
Henry LC: 2.83E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.726E+008 hours (1.552E+007 days)
Half-Life from Model Lake : 4.064E+009 hours (1.693E+008 days)
Removal In Wastewater Treatment:
Total removal: 22.20 percent
Total biodegradation: 0.26 percent
Total sludge adsorption: 21.94 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 0.0018 0.773 1000
Water 11.8 900 1000
Soil 87.1 1.8e+003 1000
Sediment 1.14 8.1e+003 0
Persistence Time: 1.78e+003 hr