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CAS Number: 103361-09-7
SMILES : Fc1cc2OCC(=O)N(CC#C)c2cc1N3C(=O)C(CCCC4)=C4C3(=O)
CHEM : Flumioxazin
MOL FOR: C19 H15 F1 N2 O4
MOL WT : 354.34
------------------------------ 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) = 1.34
Log Kow (Exper. database match) = 2.55
Exper. Ref: USEPA Pesticide Fact Sheet; (2001)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 590.02 (Adapted Stein & Brown method)
Melting Pt (deg C): 254.65 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.79E-012 (Modified Grain method)
VP (Pa, 25 deg C) : 2.38E-010 (Modified Grain method)
MP (exp database): 202.5 deg C
VP (exp database): 2.41E-06 mm Hg (3.21E-004 Pa) at 22 deg C
Subcooled liquid VP: 0.000137 mm Hg (22 deg C, exp database VP )
: 0.0183 Pa (22 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 38.74
log Kow used: 2.55 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1.79 mg/L (25 deg C)
Exper. Ref: USEPA Pesticide Fact Sheet; (2001)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 34.289 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Imides
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.17E-014 atm-m3/mole (5.24E-009 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 6.28E-07 atm-m3/mole (6.36E-002 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: 2.154E-014 atm-m3/mole (2.183E-009 Pa-m3/mole)
VP: 1.79E-012 mm Hg (source: MPBPVP)
WS: 38.7 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.55 (exp database)
Log Kaw used: -4.590 (exp database)
Log Koa (KOAWIN v1.10 estimate): 7.140
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.1109
Biowin2 (Non-Linear Model) : 0.0005
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.8969 (months )
Biowin4 (Primary Survey Model) : 3.6325 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1617
Biowin6 (MITI Non-Linear Model): 0.0005
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3187
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): 0.0183 Pa (0.000137 mm Hg)
Log Koa (Koawin est ): 7.140
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000164
Octanol/air (Koa) model: 3.39E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0059
Mackay model : 0.013
Octanol/air (Koa) model: 0.000271
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 56.7867 E-12 cm3/molecule-sec
Half-Life = 0.188 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.260 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 7.396749 E-17 cm3/molecule-sec
Half-Life = 0.155 Days (at 7E11 mol/cm3)
Half-Life = 3.718 Hrs
Fraction sorbed to airborne particulates (phi):
0.00943 (Junge-Pankow, Mackay avg)
0.000271 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1369 L/kg (MCI method)
Log Koc: 3.136 (MCI method)
Koc : 208.4 L/kg (Kow method)
Log Koc: 2.319 (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 = 1.349 (BCF = 22.36 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2951 days (HL = 0.5069 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.503 (BCF = 31.86)
Log BAF Arnot-Gobas method (upper trophic) = 1.503 (BAF = 31.86)
log Kow used: 2.55 (expkow database)
Volatilization from Water:
Henry LC: 6.28E-007 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 1757 hours (73.2 days)
Half-Life from Model Lake : 1.932E+004 hours (805.2 days)
Removal In Wastewater Treatment:
Total removal: 3.28 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 3.14 percent
Total to Air: 0.04 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0527 2.04 1000
Water 13.8 1.44e+003 1000
Soil 84.9 2.88e+003 1000
Sediment 1.26 1.3e+004 0
Persistence Time: 1.68e+003 hr