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: 3878-19-1
SMILES : n1c2ccccc2nc1c3ccco3
CHEM : Fuberidazole
MOL FOR: C11 H8 N2 O1
MOL WT : 184.20
------------------------------ 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) = 2.37
Log Kow (Exper. database match) = 2.67
Exper. Ref: TOMLIN,C (1994)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 411.74 (Adapted Stein & Brown method)
Melting Pt (deg C): 148.61 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.63E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 6.17E-007 (Modified Grain method)
MP (exp database): 292 dec deg C
VP (exp database): 6.75E-09 mm Hg (9.00E-007 Pa) at 20 deg C
Subcooled liquid VP: 2.95E-006 mm Hg (20 deg C, exp database VP )
: 0.000393 Pa (20 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 275.5
log Kow used: 2.67 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 71 mg/L (25 deg C)
Exper. Ref: TOMLIN,C (1994); pH 7
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 265.1 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Imidazoles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.81E-008 atm-m3/mole (2.85E-003 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 2.30E-11 atm-m3/mole (2.33E-006 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 4.073E-012 atm-m3/mole (4.127E-007 Pa-m3/mole)
VP: 4.63E-009 mm Hg (source: MPBPVP)
WS: 276 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.67 (exp database)
Log Kaw used: -9.027 (exp database)
Log Koa (KOAWIN v1.10 estimate): 11.697
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6599
Biowin2 (Non-Linear Model) : 0.5970
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7921 (weeks )
Biowin4 (Primary Survey Model) : 3.5820 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2217
Biowin6 (MITI Non-Linear Model): 0.1245
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1681
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): 0.000393 Pa (2.95E-006 mm Hg)
Log Koa (Koawin est ): 11.697
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00763
Octanol/air (Koa) model: 0.122
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.216
Mackay model : 0.379
Octanol/air (Koa) model: 0.907
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 132.8989 E-12 cm3/molecule-sec
Half-Life = 0.080 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.966 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.297 (Junge-Pankow, Mackay avg)
0.907 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4144 L/kg (MCI method)
Log Koc: 3.617 (MCI method)
Koc : 631.5 L/kg (Kow method)
Log Koc: 2.800 (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 = 1.429 (BCF = 26.83 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2591 days (HL = 0.5507 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.609 (BCF = 40.62)
Log BAF Arnot-Gobas method (upper trophic) = 1.609 (BAF = 40.62)
log Kow used: 2.67 (expkow database)
Volatilization from Water:
Henry LC: 2.3E-011 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 3.455E+007 hours (1.44E+006 days)
Half-Life from Model Lake : 3.769E+008 hours (1.57E+007 days)
Removal In Wastewater Treatment:
Total removal: 3.68 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 3.58 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 0.00484 1.93 1000
Water 15.9 360 1000
Soil 82.1 720 1000
Sediment 2.04 3.24e+003 0
Persistence Time: 783 hr