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CAS Number: 4262-06-0

SMILES : c1ccnc(c1)Sc2ccccn2

CHEM :

MOL FOR: C10 H8 N2 S1

MOL WT : 188.25

------------------------------ 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) = 1.91

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

Boiling Pt (deg C): 311.68 (Adapted Stein & Brown method)

Melting Pt (deg C): 91.15 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000241 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0321 (Modified Grain method)

Subcooled liquid VP: 0.00105 mm Hg (25 deg C, Mod-Grain method)

: 0.14 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 1165

log Kow used: 1.91 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 2497.5 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 8.14E-008 atm-m3/mole (8.24E-003 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: 5.124E-008 atm-m3/mole (5.192E-003 Pa-m3/mole)

VP: 0.000241 mm Hg (source: MPBPVP)

WS: 1.17E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.91 (KowWin est)

Log Kaw used: -5.478 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.388

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.3488

Biowin2 (Non-Linear Model) : 0.0502

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.3548 (weeks-months)

Biowin4 (Primary Survey Model) : 3.5387 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.1509

Biowin6 (MITI Non-Linear Model): 0.0538

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 1.3548

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): 0.14 Pa (0.00105 mm Hg)

Log Koa (Koawin est ): 7.388

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

Mackay model : 2.14E-005

Octanol/air (Koa) model: 6E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000773

Mackay model : 0.00171

Octanol/air (Koa) model: 0.00048

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 4.7708 E-12 cm3/molecule-sec

Half-Life = 2.242 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 26.904 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.00124 (Junge-Pankow, Mackay avg)

0.00048 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 2217 L/kg (MCI method)

Log Koc: 3.346 (MCI method)

Koc : 215.9 L/kg (Kow method)

Log Koc: 2.334 (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 = 0.930 (BCF = 8.502 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.1049 days (HL = 0.07854 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.809 (BCF = 6.443)

Log BAF Arnot-Gobas method (upper trophic) = 0.809 (BAF = 6.443)

log Kow used: 1.91 (estimated)

Volatilization from Water:

Henry LC: 8.14E-008 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 9870 hours (411.3 days)

Half-Life from Model Lake : 1.078E+005 hours (4491 days)

Removal In Wastewater Treatment:

Total removal: 2.18 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 2.08 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 0.396 53.8 1000

Water 13.2 900 1000

Soil 84.8 1.8e+003 1000

Sediment 1.66 8.1e+003 0

Persistence Time: 1.53e+003 hr

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