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CAS Number: 76674-21-0
SMILES : n1cncn1CC(O)(c2ccc(F)cc2)c3ccccc3F
CHEM : Flutriafol (PP450)
MOL FOR: C16 H13 F2 N3 O1
MOL WT : 301.30
------------------------------ 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) = 2.52
Log Kow (Exper. database match) = 2.29
Exper. Ref: PATIL,SG ET AL. (1988)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 396.93 (Adapted Stein & Brown method)
Melting Pt (deg C): 164.45 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.03E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 2.7E-006 (Modified Grain method)
MP (exp database): 130 deg C
VP (exp database): 5.33E-11 mm Hg (7.11E-009 Pa) at 20 deg C
Subcooled liquid VP: 5.82E-010 mm Hg (20 deg C, exp database VP )
: 7.76E-008 Pa (20 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 432.4
log Kow used: 2.29 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 130 mg/L (20 deg C)
Exper. Ref: TOMLIN,C (1994); pH 7
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 877.36 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Benzyl Alcohols
Triazoles (Non-Fused)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.40E-011 atm-m3/mole (1.42E-006 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 1.63E-13 atm-m3/mole (1.65E-008 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: 1.861E-011 atm-m3/mole (1.886E-006 Pa-m3/mole)
VP: 2.03E-008 mm Hg (source: MPBPVP)
WS: 432 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.29 (exp database)
Log Kaw used: -11.176 (exp database)
Log Koa (KOAWIN v1.10 estimate): 13.466
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -1.1998
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.5073 (recalcitrant)
Biowin4 (Primary Survey Model) : 3.2865 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0497
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4265
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): 7.76E-008 Pa (5.82E-010 mm Hg)
Log Koa (Koawin est ): 13.466
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 38.7
Octanol/air (Koa) model: 7.18
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.999
Mackay model : 1
Octanol/air (Koa) model: 0.998
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 9.6494 E-12 cm3/molecule-sec
Half-Life = 1.108 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 13.302 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.999 (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 : 3978 L/kg (MCI method)
Log Koc: 3.600 (MCI method)
Koc : 71.32 L/kg (Kow method)
Log Koc: 1.853 (Kow method)
Experimental Log Koc: 1.88 (database)
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 = 1.178 (BCF = 15.06 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.8025 days (HL = 6.345 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.332 (BCF = 21.5)
Log BAF Arnot-Gobas method (upper trophic) = 1.333 (BAF = 21.51)
log Kow used: 2.29 (expkow database)
Volatilization from Water:
Henry LC: 1.63E-013 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 6.235E+009 hours (2.598E+008 days)
Half-Life from Model Lake : 6.802E+010 hours (2.834E+009 days)
Removal In Wastewater Treatment:
Total removal: 2.62 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.52 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 7.83e-007 26.6 1000
Water 4.06 4.32e+003 1000
Soil 94.3 8.64e+003 1000
Sediment 1.68 3.89e+004 0
Persistence Time: 8.1e+003 hr