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CAS Number: 82097-50-5
SMILES : CLCCOc1ccccc1S(=O)(=O)NC(=O)Nc2nc(OC)nc(C)n2
CHEM : Triasulfuron
MOL FOR: C14 H16 CL1 N5 O5 S1
MOL WT : 401.83
------------------------------ 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) = 2.44
Log Kow (Exper. database match) = 1.10
Exper. Ref: TOMLIN,C (1997); pH 5
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 578.60 (Adapted Stein & Brown method)
Melting Pt (deg C): 249.31 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.53E-012 (Modified Grain method)
VP (Pa, 25 deg C) : 7.37E-010 (Modified Grain method)
MP (exp database): 186 deg C
Subcooled liquid VP: 2.66E-010 mm Hg (25 deg C, Mod-Grain method)
: 3.55E-008 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 343
log Kow used: 1.10 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 32 mg/L (25 deg C)
Exper. Ref: TOMLIN,C (1997); pH 5
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.8698 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Triazines, Aromatic
Halo Ethers
Sulfonyl Ureas
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.23E-013 atm-m3/mole (3.27E-008 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: 8.524E-015 atm-m3/mole (8.637E-010 Pa-m3/mole)
VP: 5.53E-012 mm Hg (source: MPBPVP)
WS: 343 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.10 (exp database)
Log Kaw used: -10.879 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.979
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7729
Biowin2 (Non-Linear Model) : 0.0055
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.7011 (recalcitrant)
Biowin4 (Primary Survey Model) : 3.1956 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1986
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3181
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): 3.55E-008 Pa (2.66E-010 mm Hg)
Log Koa (Koawin est ): 11.979
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 84.6
Octanol/air (Koa) model: 0.234
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 0.949
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 10.1170 E-12 cm3/molecule-sec
Half-Life = 1.057 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 12.687 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
0.949 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 427.2 L/kg (MCI method)
Log Koc: 2.631 (MCI method)
Koc : 44.78 L/kg (Kow method)
Log Koc: 1.651 (Kow method)
Experimental Log Koc: 2.02 (database)
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 = -0.124 (BCF = 0.7514 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.2524 days (HL = 0.005592 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.064 (BCF = 1.159)
Log BAF Arnot-Gobas method (upper trophic) = 0.064 (BAF = 1.159)
log Kow used: 1.10 (expkow database)
Volatilization from Water:
Henry LC: 3.23E-013 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.634E+009 hours (1.514E+008 days)
Half-Life from Model Lake : 3.964E+010 hours (1.652E+009 days)
Removal In Wastewater Treatment:
Total removal: 1.90 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 0.000659 25.4 1000
Water 6.74 4.32e+003 1000
Soil 93.1 8.64e+003 1000
Sediment 0.199 3.89e+004 0
Persistence Time: 6.53e+003 hr