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CAS Number: 135990-29-3
SMILES : OC(=O)c1cccc(C)c1S(=O)(=O)NC(=O)Nc2nc(N(C)C)nc(OCC(F)(F)F)n2
CHEM : Triflusulfuron
MOL FOR: C16 H17 F3 N6 O6 S1
MOL WT : 478.41
------------------------------ 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) = 3.10
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 632.59 (Adapted Stein & Brown method)
Melting Pt (deg C): 274.53 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.09E-013 (Modified Grain method)
VP (Pa, 25 deg C) : 5.46E-011 (Modified Grain method)
MP (exp database): 161.5 deg C
Subcooled liquid VP: 1.03E-011 mm Hg (25 deg C, Mod-Grain method)
: 1.37E-009 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.226
log Kow used: 3.10 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 1 mg/L (25 deg C)
Exper. Ref: TOMLIN,C (1997); pH 3
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.044748 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Triazines, Aromatic-acid
Sulfonyl Ureas -acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.90E-017 atm-m3/mole (3.96E-012 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: 1.157E-013 atm-m3/mole (1.172E-008 Pa-m3/mole)
VP: 4.09E-013 mm Hg (source: MPBPVP)
WS: 2.23 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.10 (KowWin est)
Log Kaw used: -14.797 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 17.897
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.1671
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.0832 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.5539 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0616
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.6646
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-009 Pa (1.03E-011 mm Hg)
Log Koa (Koawin est ): 17.897
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.18E+003
Octanol/air (Koa) model: 1.94E+005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 4.2353 E-12 cm3/molecule-sec
Half-Life = 2.525 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 30.305 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 90.56 L/kg (MCI method)
Log Koc: 1.957 (MCI method)
Koc : 73.6 L/kg (Kow method)
Log Koc: 1.867 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.3151 days (HL = 0.004841 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.790 (BCF = 6.169)
Log BAF Arnot-Gobas method (upper trophic) = 0.790 (BAF = 6.169)
log Kow used: 3.10 (estimated)
Volatilization from Water:
Henry LC: 3.9E-017 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.284E+013 hours (1.368E+012 days)
Half-Life from Model Lake : 3.582E+014 hours (1.493E+013 days)
Removal In Wastewater Treatment:
Total removal: 6.64 percent
Total biodegradation: 0.13 percent
Total sludge adsorption: 6.50 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 9.69e-007 60.6 1000
Water 15.1 4.32e+003 1000
Soil 84.8 8.64e+003 1000
Sediment 0.102 3.89e+004 0
Persistence Time: 4.12e+003 hr