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CAS Number: 126-07-8
SMILES : COC1=CC(=O)CC(C)C13Oc2c(CL)c(OC)cc(OC)c2C3(=O)
CHEM : Griseofulvin
MOL FOR: C17 H17 CL1 O6
MOL WT : 352.77
------------------------------ 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) = 1.92
Log Kow (Exper. database match) = 2.18
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 449.66 (Adapted Stein & Brown method)
Melting Pt (deg C): 189.08 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.14E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 5.51E-007 (Modified Grain method)
MP (exp database): 220 deg C
Subcooled liquid VP: 5.01E-007 mm Hg (25 deg C, Mod-Grain method)
: 6.68E-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): 81.96
log Kow used: 2.18 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 8.64 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 63.315 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Ketones
Vinyl/Allyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.42E-013 atm-m3/mole (1.44E-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: 2.345E-011 atm-m3/mole (2.376E-006 Pa-m3/mole)
VP: 4.14E-009 mm Hg (source: MPBPVP)
WS: 82 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.18 (exp database)
Log Kaw used: -11.236 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.416
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2753
Biowin2 (Non-Linear Model) : 0.0346
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.7729 (months )
Biowin4 (Primary Survey Model) : 3.1972 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6073
Biowin6 (MITI Non-Linear Model): 0.1656
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.9752
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): 6.68E-005 Pa (5.01E-007 mm Hg)
Log Koa (Koawin est ): 13.416
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0449
Octanol/air (Koa) model: 6.4
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.619
Mackay model : 0.782
Octanol/air (Koa) model: 0.998
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 334.6981 E-12 cm3/molecule-sec
Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 23.009 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.875000 E-17 cm3/molecule-sec
Half-Life = 1.310 Days (at 7E11 mol/cm3)
Half-Life = 31.433 Hrs
Fraction sorbed to airborne particulates (phi):
0.7 (Junge-Pankow, Mackay avg)
0.998 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 113.4 L/kg (MCI method)
Log Koc: 2.055 (MCI method)
Koc : 349.4 L/kg (Kow method)
Log Koc: 2.543 (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 = 0.520 (BCF = 3.313 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0233 days (HL = 1.055 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.209 (BCF = 16.17)
Log BAF Arnot-Gobas method (upper trophic) = 1.209 (BAF = 16.17)
log Kow used: 2.18 (expkow database)
Volatilization from Water:
Henry LC: 1.42E-013 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7.744E+009 hours (3.227E+008 days)
Half-Life from Model Lake : 8.448E+010 hours (3.52E+009 days)
Removal In Wastewater Treatment:
Total removal: 2.45 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.35 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 5.17e-006 0.749 1000
Water 15.4 1.44e+003 1000
Soil 84.5 2.88e+003 1000
Sediment 0.119 1.3e+004 0
Persistence Time: 2.32e+003 hr