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CAS Number: 119446-68-3
SMILES : O1CC(C)OC1(Cn2ncnc2)c3c(CL)cc(Oc4ccc(CL)cc4)cc3
CHEM : Difenoconazole
MOL FOR: C19 H17 CL2 N3 O3
MOL WT : 406.27
------------------------------ 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) = 5.20
Log Kow (Exper. database match) = 4.30
Exper. Ref: BIOBYTE (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 487.93 (Adapted Stein & Brown method)
Melting Pt (deg C): 206.96 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.82E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 2.42E-006 (Modified Grain method)
MP (exp database): 76 deg C
VP (exp database): 2.50E-10 mm Hg (3.33E-008 Pa) at 25 deg C
Subcooled liquid VP: 7.99E-010 mm Hg (25 deg C, exp database VP )
: 1.06E-007 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.5956
log Kow used: 4.30 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 15 mg/L (25 deg C)
Exper. Ref: TOMLIN,C (1997)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.2353 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Triazoles (Non-Fused)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.69E-011 atm-m3/mole (1.71E-006 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 8.91E-12 atm-m3/mole (9.03E-007 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: 1.633E-008 atm-m3/mole (1.655E-003 Pa-m3/mole)
VP: 1.82E-008 mm Hg (source: MPBPVP)
WS: 0.596 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.30 (exp database)
Log Kaw used: -9.439 (exp database)
Log Koa (KOAWIN v1.10 estimate): 13.739
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.5574
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.6006 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.8351 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.0624
Biowin6 (MITI Non-Linear Model): 0.0015
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.6322
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): 1.07E-007 Pa (7.99E-010 mm Hg)
Log Koa (Koawin est ): 13.739
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 28.2
Octanol/air (Koa) model: 13.5
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.999
Mackay model : 1
Octanol/air (Koa) model: 0.999
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 21.5709 E-12 cm3/molecule-sec
Half-Life = 0.496 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.950 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.999 (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 : 5889 L/kg (MCI method)
Log Koc: 3.770 (MCI method)
Koc : 1783 L/kg (Kow method)
Log Koc: 3.251 (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 = 2.504 (BCF = 319.3 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.3267 days (HL = 21.22 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.213 (BCF = 1633)
Log BAF Arnot-Gobas method (upper trophic) = 3.307 (BAF = 2027)
log Kow used: 4.30 (expkow database)
Volatilization from Water:
Henry LC: 8.91E-012 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 1.324E+008 hours (5.519E+006 days)
Half-Life from Model Lake : 1.445E+009 hours (6.02E+007 days)
Removal In Wastewater Treatment:
Total removal: 45.27 percent
Total biodegradation: 0.44 percent
Total sludge adsorption: 44.83 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 2.63e-005 11.9 1000
Water 3.9 4.32e+003 1000
Soil 93.6 8.64e+003 1000
Sediment 2.52 3.89e+004 0
Persistence Time: 8.24e+003 hr