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CAS Number: 1374760-95-8

SMILES : Cc1ccc(cc1)OCC(=O)N(Cc2cccs2)c3ccnn3

CHEM :

MOL FOR: C17 H17 N3 O2 S1

MOL WT : 327.40

------------------------------ 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) = 3.03

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):

Boiling Pt (deg C): 512.64 (Adapted Stein & Brown method)

Melting Pt (deg C): 218.50 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.13E-010 (Modified Grain method)

VP (Pa, 25 deg C) : 1.51E-008 (Modified Grain method)

Subcooled liquid VP: 1.31E-008 mm Hg (25 deg C, Mod-Grain method)

: 1.75E-006 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 21.91

log Kow used: 3.03 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 15.68 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Thiophenes

Amides

Pyrazoles/Pyrroles

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 1.29E-013 atm-m3/mole (1.30E-008 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: 2.222E-012 atm-m3/mole (2.251E-007 Pa-m3/mole)

VP: 1.13E-010 mm Hg (source: MPBPVP)

WS: 21.9 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 3.03 (KowWin est)

Log Kaw used: -11.278 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 14.308

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9884

Biowin2 (Non-Linear Model) : 0.9797

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.2885 (weeks-months)

Biowin4 (Primary Survey Model) : 3.5894 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.1691

Biowin6 (MITI Non-Linear Model): 0.0463

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.7658

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): 1.75E-006 Pa (1.31E-008 mm Hg)

Log Koa (Koawin est ): 14.308

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 1.72

Octanol/air (Koa) model: 49.9

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.984

Mackay model : 0.993

Octanol/air (Koa) model: 1

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 208.2384 E-12 cm3/molecule-sec

Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.616 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.988 (Junge-Pankow, Mackay avg)

1 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 2573 L/kg (MCI method)

Log Koc: 3.410 (MCI method)

Koc : 1019 L/kg (Kow method)

Log Koc: 3.008 (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 = 1.666 (BCF = 46.32 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.7190 days (HL = 0.191 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.663 (BCF = 46.03)

Log BAF Arnot-Gobas method (upper trophic) = 1.663 (BAF = 46.04)

log Kow used: 3.03 (estimated)

Volatilization from Water:

Henry LC: 1.29E-013 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 8.212E+009 hours (3.422E+008 days)

Half-Life from Model Lake : 8.959E+010 hours (3.733E+009 days)

Removal In Wastewater Treatment:

Total removal: 5.95 percent

Total biodegradation: 0.13 percent

Total sludge adsorption: 5.83 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 9.23e-005 1.23 1000

Water 11.2 900 1000

Soil 87.1 1.8e+003 1000

Sediment 1.64 8.1e+003 0

Persistence Time: 1.87e+003 hr

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