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CAS Number: 96525-23-4
SMILES : c1ccccc1C3C(=O)C(c2c(C(F)(F)F)cccc2)=C(NC)O3
CHEM : Flurtamone
MOL FOR: C18 H14 F3 N1 O2
MOL WT : 333.31
------------------------------ 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) = 2.87
Log Kow (Exper. database match) = 3.22
Exper. Ref: SANGSTER (1994)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 404.87 (Adapted Stein & Brown method)
Melting Pt (deg C): 152.83 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.17E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 4.23E-005 (Modified Grain method)
MP (exp database): 152.5 deg C
Subcooled liquid VP: 6.33E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000844 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 141.4
log Kow used: 3.22 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 35 mg/L (20 deg C)
Exper. Ref: TOMLIN,C (1994)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 35.111 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aliphatic Amines
Vinyl/Allyl Ketones
Vinyl/Allyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.69E-009 atm-m3/mole (1.71E-004 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 9.832E-010 atm-m3/mole (9.962E-005 Pa-m3/mole)
VP: 3.17E-007 mm Hg (source: MPBPVP)
WS: 141 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.22 (exp database)
Log Kaw used: -7.161 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.381
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.0098
Biowin2 (Non-Linear Model) : 0.0002
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.9649 (months )
Biowin4 (Primary Survey Model) : 3.1087 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.0102
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3229
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): 0.000844 Pa (6.33E-006 mm Hg)
Log Koa (Koawin est ): 10.381
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00355
Octanol/air (Koa) model: 0.0059
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.114
Mackay model : 0.221
Octanol/air (Koa) model: 0.321
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 89.1595 E-12 cm3/molecule-sec
Half-Life = 0.120 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.440 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 10.500000 E-17 cm3/molecule-sec
Half-Life = 0.109 Days (at 7E11 mol/cm3)
Half-Life = 2.619 Hrs
Fraction sorbed to airborne particulates (phi):
0.168 (Junge-Pankow, Mackay avg)
0.321 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.357E+004 L/kg (MCI method)
Log Koc: 4.133 (MCI method)
Koc : 585.6 L/kg (Kow method)
Log Koc: 2.768 (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 = 1.792 (BCF = 61.88 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.1617 days (HL = 1.451 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.135 (BCF = 136.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.135 (BAF = 136.5)
log Kow used: 3.22 (expkow database)
Volatilization from Water:
Henry LC: 1.69E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.325E+005 hours (2.635E+004 days)
Half-Life from Model Lake : 6.9E+006 hours (2.875E+005 days)
Removal In Wastewater Treatment:
Total removal: 8.06 percent
Total biodegradation: 0.14 percent
Total sludge adsorption: 7.92 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 0.00687 1.37 1000
Water 8.44 1.44e+003 1000
Soil 82.8 2.88e+003 1000
Sediment 8.74 1.3e+004 0
Persistence Time: 2.73e+003 hr