This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Number: 141112-29-0
SMILES : c1noc(C2CC2)c1C(=O)c3ccc(C(F)(F)F)cc3S(=O)(=O)C
CHEM : Isoxaflutole
MOL FOR: C15 H12 F3 N1 O4 S1
MOL WT : 359.32
------------------------------ 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) = 2.25
Log Kow (Exper. database match) = 2.32
Exper. Ref: TOMLIN,C (1997)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 424.20 (Adapted Stein & Brown method)
Melting Pt (deg C): 177.19 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.47E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 1.96E-005 (Modified Grain method)
MP (exp database): 140 deg C
VP (exp database): 7.50E-09 mm Hg (1.00E-006 Pa) at 25 deg C
Subcooled liquid VP: 1.03E-007 mm Hg (25 deg C, exp database VP )
: 1.37E-005 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 56.8
log Kow used: 2.32 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 6.2 mg/L (20 deg C)
Exper. Ref: TOMLIN,C (1997); pH 5.5
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 129.91 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.53E-011 atm-m3/mole (3.57E-006 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 1.85E-10 atm-m3/mole (1.87E-005 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: 1.224E-009 atm-m3/mole (1.240E-004 Pa-m3/mole)
VP: 1.47E-007 mm Hg (source: MPBPVP)
WS: 56.8 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.32 (exp database)
Log Kaw used: -8.121 (exp database)
Log Koa (KOAWIN v1.10 estimate): 10.441
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.1176
Biowin2 (Non-Linear Model) : 0.0005
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.7948 (months )
Biowin4 (Primary Survey Model) : 2.9642 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.1240
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3385
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): 1.37E-005 Pa (1.03E-007 mm Hg)
Log Koa (Koawin est ): 10.441
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.218
Octanol/air (Koa) model: 0.00678
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.888
Mackay model : 0.946
Octanol/air (Koa) model: 0.352
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 5.8493 E-12 cm3/molecule-sec
Half-Life = 1.829 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 21.943 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.917 (Junge-Pankow, Mackay avg)
0.352 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 8649 L/kg (MCI method)
Log Koc: 3.937 (MCI method)
Koc : 267.8 L/kg (Kow method)
Log Koc: 2.428 (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 = 0.613 (BCF = 4.099 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4956 days (HL = 0.3195 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.276 (BCF = 18.88)
Log BAF Arnot-Gobas method (upper trophic) = 1.276 (BAF = 18.88)
log Kow used: 2.32 (expkow database)
Volatilization from Water:
Henry LC: 1.85E-010 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 5.999E+006 hours (2.5E+005 days)
Half-Life from Model Lake : 6.544E+007 hours (2.727E+006 days)
Removal In Wastewater Treatment:
Total removal: 2.68 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.58 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 0.000994 43.9 1000
Water 8.02 1.44e+003 1000
Soil 86.7 2.88e+003 1000
Sediment 5.25 1.3e+004 0
Persistence Time: 3.02e+003 hr