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CAS Number: 1093200-92-0
SMILES : CCC(=O)NCC(C)(C)COc1cccc2c1C(=NS(=O)(=O)N2)N
CHEM : N-[3-[(4-amino-2,2-dioxo-1H-2?6,1,3-benzothiadiazin-5-yl)oxy]-2,2-dim
ethyl-propyl]propanamide
MOL FOR: C15 H22 N4 O4 S1
MOL WT : 354.43
------------------------------ EPI SUMMARY (v4.00) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 0.35
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 555.81 (Adapted Stein & Brown method)
Melting Pt (deg C): 238.67 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.08E-012 (Modified Grain method)
VP (Pa, 25 deg C) : 6.77E-010 (Modified Grain method)
Subcooled liquid VP: 1.03E-009 mm Hg (25 deg C, Mod-Grain method)
: 1.38E-007 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 144.6
log Kow used: 0.35 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 176.7 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.46E-017 atm-m3/mole (3.51E-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: 1.638E-014 atm-m3/mole (1.660E-009 Pa-m3/mole)
VP: 5.08E-012 mm Hg (source: MPBPVP)
WS: 145 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.35 (KowWin est)
Log Kaw used: -14.849 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 15.199
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7369
Biowin2 (Non-Linear Model) : 0.7671
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0915 (months )
Biowin4 (Primary Survey Model) : 3.4655 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2213
Biowin6 (MITI Non-Linear Model): 0.0326
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3350
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-007 Pa (1.03E-009 mm Hg)
Log Koa (Koawin est ): 15.199
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 21.8
Octanol/air (Koa) model: 388
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.999
Mackay model : 0.999
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 239.7834 E-12 cm3/molecule-sec
Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.535 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.999 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 282.5 L/kg (MCI method)
Log Koc: 2.451 (MCI method)
Koc : 18.5 L/kg (Kow method)
Log Koc: 1.267 (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 v3.00):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.6260 days (HL = 0.02366 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.003 (BCF = 1.007)
Log BAF Arnot-Gobas method (upper trophic) = 0.003 (BAF = 1.007)
log Kow used: 0.35 (estimated)
Volatilization from Water:
Henry LC: 3.46E-017 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.186E+013 hours (1.327E+012 days)
Half-Life from Model Lake : 3.475E+014 hours (1.448E+013 days)
Removal In Wastewater Treatment:
Total removal: 1.86 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 2.48e-007 1.07 1000
Water 11.6 1.44e+003 1000
Soil 88.2 2.88e+003 1000
Sediment 0.2 1.3e+004 0
Persistence Time: 2.6e+003 hr