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CAS Number: 131341-86-1
SMILES : c12OC(F)(F)Oc2cccc1c3cncc3C(#N)
CHEM : Fludioxonil
MOL FOR: C12 H6 F2 N2 O2
MOL WT : 248.19
------------------------------ 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) = 3.83
Log Kow (Exper. database match) = 4.12
Exper. Ref: TOMLIN,C (1994)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 382.61 (Adapted Stein & Brown method)
Melting Pt (deg C): 143.41 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.14E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 4.19E-005 (Modified Grain method)
MP (exp database): 199.8 deg C
VP (exp database): 2.93E-09 mm Hg (3.91E-007 Pa) at 25 deg C
Subcooled liquid VP: 1.57E-007 mm Hg (25 deg C, exp database VP )
: 2.09E-005 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3.985
log Kow used: 4.12 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1.8 mg/L (25 deg C)
Exper. Ref: TOMLIN,C (1994)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.56063 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Benzodioxoles
Pyrazoles/Pyrroles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.10E-011 atm-m3/mole (3.14E-006 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 5.32E-10 atm-m3/mole (5.39E-005 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: 2.573E-008 atm-m3/mole (2.607E-003 Pa-m3/mole)
VP: 3.14E-007 mm Hg (source: MPBPVP)
WS: 3.98 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.12 (exp database)
Log Kaw used: -7.663 (exp database)
Log Koa (KOAWIN v1.10 estimate): 11.783
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0163
Biowin2 (Non-Linear Model) : 0.9990
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2400 (months )
Biowin4 (Primary Survey Model) : 3.4253 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5794
Biowin6 (MITI Non-Linear Model): 0.0002
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3807
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): 2.09E-005 Pa (1.57E-007 mm Hg)
Log Koa (Koawin est ): 11.783
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.143
Octanol/air (Koa) model: 0.149
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.838
Mackay model : 0.92
Octanol/air (Koa) model: 0.923
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 57.5511 E-12 cm3/molecule-sec
Half-Life = 0.186 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.230 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.879 (Junge-Pankow, Mackay avg)
0.923 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1148 L/kg (MCI method)
Log Koc: 3.060 (MCI method)
Koc : 5105 L/kg (Kow method)
Log Koc: 3.708 (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 = 2.385 (BCF = 242.9 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.7632 days (HL = 5.797 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.940 (BCF = 871)
Log BAF Arnot-Gobas method (upper trophic) = 2.949 (BAF = 888.2)
log Kow used: 4.12 (expkow database)
Volatilization from Water:
Henry LC: 5.32E-010 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 1.734E+006 hours (7.224E+004 days)
Half-Life from Model Lake : 1.891E+007 hours (7.881E+005 days)
Removal In Wastewater Treatment:
Total removal: 35.83 percent
Total biodegradation: 0.37 percent
Total sludge adsorption: 35.46 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 0.00299 4.46 1000
Water 9.43 1.44e+003 1000
Soil 89.9 2.88e+003 1000
Sediment 0.71 1.3e+004 0
Persistence Time: 2.77e+003 hr