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CAS Number: 3337-71-1
SMILES : COC(=O)NS(=O)(=O)c1ccc(N)cc1
CHEM : Asulam
MOL FOR: C8 H10 N2 O4 S1
MOL WT : 230.24
------------------------------ 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) = 0.05
Log Kow (Exper. database match) = -0.27
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 382.35 (Adapted Stein & Brown method)
Melting Pt (deg C): 142.46 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.39E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000185 (Modified Grain method)
MP (exp database): 144 deg C
Subcooled liquid VP: 2.22E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00296 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2527
log Kow used: -0.27 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 5000 mg/L (22 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 9911.4 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Anilines (Aromatic Amines)
Amides
Carbamate Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.71E-012 atm-m3/mole (1.73E-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: 1.666E-010 atm-m3/mole (1.688E-005 Pa-m3/mole)
VP: 1.39E-006 mm Hg (source: MPBPVP)
WS: 2.53E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.27 (exp database)
Log Kaw used: -10.155 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.885
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4042
Biowin2 (Non-Linear Model) : 0.1027
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5554 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4072 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.0972
Biowin6 (MITI Non-Linear Model): 0.0078
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0970
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): 0.00296 Pa (2.22E-005 mm Hg)
Log Koa (Koawin est ): 9.885
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00101
Octanol/air (Koa) model: 0.00188
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0353
Mackay model : 0.075
Octanol/air (Koa) model: 0.131
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 26.3672 E-12 cm3/molecule-sec
Half-Life = 0.406 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.868 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0552 (Junge-Pankow, Mackay avg)
0.131 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 27.8 L/kg (MCI method)
Log Koc: 1.444 (MCI method)
Koc : 6.809 L/kg (Kow method)
Log Koc: 0.833 (Kow method)
Experimental Log Koc: 1.6 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.6165 days (HL = 0.02418 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.036 (BCF = 0.9212)
Log BAF Arnot-Gobas method (upper trophic) = -0.036 (BAF = 0.9212)
log Kow used: -0.27 (expkow database)
Volatilization from Water:
Henry LC: 1.71E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.195E+008 hours (2.165E+007 days)
Half-Life from Model Lake : 5.668E+009 hours (2.361E+008 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 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 1.82e-005 9.74 1000
Water 26.3 900 1000
Soil 73.7 1.8e+003 1000
Sediment 0.0848 8.1e+003 0
Persistence Time: 1.34e+003 hr