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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

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