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CAS Number: 94125-34-5
SMILES : C(F)(F)(F)CCc1ccccc1S(=O)(=O)NC(=O)Nc2nc(C)nc(OC)n2
CHEM : Prosulfuron
MOL FOR: C15 H16 F3 N5 O4 S1
MOL WT : 419.38
------------------------------ 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) = 3.56
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 538.88 (Adapted Stein & Brown method)
Melting Pt (deg C): 230.76 (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): 155 dec deg C
Subcooled liquid VP: 2.81E-009 mm Hg (25 deg C, Mod-Grain method)
: 3.75E-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): 2.102
log Kow used: 3.56 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 29 mg/L (25 deg C)
Exper. Ref: TOMLIN,C (1997); pH 4.5
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.071443 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Triazines
Amides
Sulfonyl Ureas
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.79E-010 atm-m3/mole (1.81E-005 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: 3.465E-011 atm-m3/mole (3.511E-006 Pa-m3/mole)
VP: 1.32E-010 mm Hg (source: MPBPVP)
WS: 2.1 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.56 (KowWin est)
Log Kaw used: -8.136 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.696
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2782
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.3058 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.8508 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.1029
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0070
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): 3.75E-007 Pa (2.81E-009 mm Hg)
Log Koa (Koawin est ): 11.696
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.01
Octanol/air (Koa) model: 0.122
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.997
Mackay model : 0.998
Octanol/air (Koa) model: 0.907
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 3.4924 E-12 cm3/molecule-sec
Half-Life = 3.063 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 36.751 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.997 (Junge-Pankow, Mackay avg)
0.907 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4433 L/kg (MCI method)
Log Koc: 3.647 (MCI method)
Koc : 903.3 L/kg (Kow method)
Log Koc: 2.956 (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 = 1.501 (BCF = 31.7 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.3750 days (HL = 0.04217 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.248 (BCF = 17.69)
Log BAF Arnot-Gobas method (upper trophic) = 1.248 (BAF = 17.69)
log Kow used: 3.56 (estimated)
Volatilization from Water:
Henry LC: 1.79E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.698E+006 hours (2.791E+005 days)
Half-Life from Model Lake : 7.307E+007 hours (3.045E+006 days)
Removal In Wastewater Treatment:
Total removal: 14.47 percent
Total biodegradation: 0.20 percent
Total sludge adsorption: 14.27 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 0.0161 73.5 1000
Water 4.12 4.32e+003 1000
Soil 93.9 8.64e+003 1000
Sediment 1.93 3.89e+004 0
Persistence Time: 7.87e+003 hr