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CAS Number: 136426-54-5
SMILES : Fc1ccc2N=C(n3ncnc3)N(c4ccc(CL)cc4CL)C(=O)c2c1
CHEM : Fluquinconazole
MOL FOR: C16 H8 CL2 F1 N5 O1
MOL WT : 376.18
------------------------------ 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) = 3.73
Log Kow (Exper. database match) = 3.24
Exper. Ref: TOMLIN,C (1997); pH 5.6
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 511.80 (Adapted Stein & Brown method)
Melting Pt (deg C): 218.11 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.44E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 3.25E-008 (Modified Grain method)
MP (exp database): 192 deg C
VP (exp database): 4.80E-11 mm Hg (6.40E-009 Pa) at 20 deg C
Subcooled liquid VP: 2.15E-009 mm Hg (20 deg C, exp database VP )
: 2.87E-007 Pa (20 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 7.343
log Kow used: 3.24 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1 mg/L (20 deg C)
Exper. Ref: TOMLIN,C (1997); pH 6.6
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 17.37 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Amides
Triazoles (Non-Fused)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.34E-013 atm-m3/mole (5.41E-008 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 2.06E-11 atm-m3/mole (2.09E-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: 1.645E-011 atm-m3/mole (1.667E-006 Pa-m3/mole)
VP: 2.44E-010 mm Hg (source: MPBPVP)
WS: 7.34 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.24 (exp database)
Log Kaw used: -9.075 (exp database)
Log Koa (KOAWIN v1.10 estimate): 12.315
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.3962
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.4935 (recalcitrant)
Biowin4 (Primary Survey Model) : 3.1932 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.1849
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.2998
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): 2.87E-007 Pa (2.15E-009 mm Hg)
Log Koa (Koawin est ): 12.315
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 10.5
Octanol/air (Koa) model: 0.507
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.997
Mackay model : 0.999
Octanol/air (Koa) model: 0.976
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 2.2878 E-12 cm3/molecule-sec
Half-Life = 4.675 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 56.103 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.998 (Junge-Pankow, Mackay avg)
0.976 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2152 L/kg (MCI method)
Log Koc: 3.333 (MCI method)
Koc : 329.2 L/kg (Kow method)
Log Koc: 2.517 (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 = 1.805 (BCF = 63.79 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.0261 days (HL = 10.62 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.250 (BCF = 178)
Log BAF Arnot-Gobas method (upper trophic) = 2.254 (BAF = 179.4)
log Kow used: 3.24 (expkow database)
Volatilization from Water:
Henry LC: 2.06E-011 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 5.512E+007 hours (2.297E+006 days)
Half-Life from Model Lake : 6.014E+008 hours (2.506E+007 days)
Removal In Wastewater Treatment:
Total removal: 8.33 percent
Total biodegradation: 0.15 percent
Total sludge adsorption: 8.19 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 0.00164 112 1000
Water 4.4 4.32e+003 1000
Soil 94.7 8.64e+003 1000
Sediment 0.884 3.89e+004 0
Persistence Time: 7.83e+003 hr