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CAS Number: 945526-43-2
SMILES : CC(C)(C)c1ccc(cc1)S(=O)(=O)Nc2ccc(cc2)n3ccnc3
CHEM :
MOL FOR: C19 H21 N3 O2 S1
MOL WT : 355.46
------------------------------ 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) = 4.37
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 537.42 (Adapted Stein & Brown method)
Melting Pt (deg C): 230.08 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.91E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 2.55E-009 (Modified Grain method)
Subcooled liquid VP: 3.06E-009 mm Hg (25 deg C, Mod-Grain method)
: 4.08E-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): 1.062
log Kow used: 4.37 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.34046 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Imidazoles
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.52E-012 atm-m3/mole (1.54E-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: 8.412E-012 atm-m3/mole (8.523E-007 Pa-m3/mole)
VP: 1.91E-011 mm Hg (source: MPBPVP)
WS: 1.06 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.37 (KowWin est)
Log Kaw used: -10.207 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.577
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3944
Biowin2 (Non-Linear Model) : 0.0227
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2015 (months )
Biowin4 (Primary Survey Model) : 3.1815 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.1861
Biowin6 (MITI Non-Linear Model): 0.0026
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.7866
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): 4.08E-007 Pa (3.06E-009 mm Hg)
Log Koa (Koawin est ): 14.577
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.35
Octanol/air (Koa) model: 92.7
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.996
Mackay model : 0.998
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 67.8950 E-12 cm3/molecule-sec
Half-Life = 0.158 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.890 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.997 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.045E+004 L/kg (MCI method)
Log Koc: 4.311 (MCI method)
Koc : 7595 L/kg (Kow method)
Log Koc: 3.881 (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 = 2.551 (BCF = 355.7 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.4065 days (HL = 25.5 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.282 (BCF = 1912)
Log BAF Arnot-Gobas method (upper trophic) = 3.416 (BAF = 2608)
log Kow used: 4.37 (estimated)
Volatilization from Water:
Henry LC: 1.52E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7.262E+008 hours (3.026E+007 days)
Half-Life from Model Lake : 7.922E+009 hours (3.301E+008 days)
Removal In Wastewater Treatment:
Total removal: 49.06 percent
Total biodegradation: 0.47 percent
Total sludge adsorption: 48.59 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 0.00274 3.78 1000
Water 7.29 1.44e+003 1000
Soil 81.3 2.88e+003 1000
Sediment 11.4 1.3e+004 0
Persistence Time: 3.15e+003 hr