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CAS Number: 104040-78-0
SMILES : n1cccc(C(F)(F)F)c1S(=O)(=O)NC(=O)Nc2nc(OC)cc(OC)n2
CHEM : Flazasulfuron
MOL FOR: C13 H12 F3 N5 O5 S1
MOL WT : 407.33
------------------------------ 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) = 1.08
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 527.72 (Adapted Stein & Brown method)
Melting Pt (deg C): 225.55 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.32E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 1.76E-008 (Modified Grain method)
MP (exp database): 180 deg C
Subcooled liquid VP: 5.42E-009 mm Hg (25 deg C, Mod-Grain method)
: 7.23E-007 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 329.1
log Kow used: 1.08 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 2100 mg/L (25 deg C)
Exper. Ref: TOMLIN,C (1997); pH 7
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.2981 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Sulfonyl Ureas
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.10E-012 atm-m3/mole (6.18E-007 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: 2.150E-013 atm-m3/mole (2.178E-008 Pa-m3/mole)
VP: 1.32E-010 mm Hg (source: MPBPVP)
WS: 329 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.08 (KowWin est)
Log Kaw used: -9.603 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.683
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.1425
Biowin2 (Non-Linear Model) : 0.0037
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.4557 (recalcitrant)
Biowin4 (Primary Survey Model) : 3.1212 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.0569
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.2923
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): 7.23E-007 Pa (5.42E-009 mm Hg)
Log Koa (Koawin est ): 10.683
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.15
Octanol/air (Koa) model: 0.0118
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.993
Mackay model : 0.997
Octanol/air (Koa) model: 0.486
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 201.6592 E-12 cm3/molecule-sec
Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.636 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.995 (Junge-Pankow, Mackay avg)
0.486 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 115.3 L/kg (MCI method)
Log Koc: 2.062 (MCI method)
Koc : 218.1 L/kg (Kow method)
Log Koc: 2.339 (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 = 0.380 (BCF = 2.401 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.3499 days (HL = 0.004468 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.060 (BCF = 1.149)
Log BAF Arnot-Gobas method (upper trophic) = 0.060 (BAF = 1.149)
log Kow used: 1.08 (estimated)
Volatilization from Water:
Henry LC: 6.1E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.937E+008 hours (8.071E+006 days)
Half-Life from Model Lake : 2.113E+009 hours (8.805E+007 days)
Removal In Wastewater Treatment:
Total removal: 1.89 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.80 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 0.00125 1.27 1000
Water 13.3 4.32e+003 1000
Soil 86.6 8.64e+003 1000
Sediment 0.109 3.89e+004 0
Persistence Time: 4.33e+003 hr