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CAS Number: 119752-76-0

SMILES : c1ccc2c(c1)C3=CNSC3=N2

CHEM :

MOL FOR: C9 H6 N2 S1

MOL WT : 174.22

------------------------------ 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) = 0.96

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

Boiling Pt (deg C): 311.19 (Adapted Stein & Brown method)

Melting Pt (deg C): 110.82 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000154 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0205 (Modified Grain method)

Subcooled liquid VP: 0.00108 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 8938

log Kow used: 0.96 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 49740 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Neutral Organics

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

Bond Method : 8.00E-008 atm-m3/mole (8.11E-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: 3.950E-009 atm-m3/mole (4.002E-004 Pa-m3/mole)

VP: 0.000154 mm Hg (source: MPBPVP)

WS: 8.94E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 0.96 (KowWin est)

Log Kaw used: -5.485 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.445

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6646

Biowin2 (Non-Linear Model) : 0.6306

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8142 (weeks )

Biowin4 (Primary Survey Model) : 3.5964 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.2329

Biowin6 (MITI Non-Linear Model): 0.1197

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.3808

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): 0.144 Pa (0.00108 mm Hg)

Log Koa (Koawin est ): 6.445

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

Mackay model : 2.08E-005

Octanol/air (Koa) model: 6.84E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000752

Mackay model : 0.00166

Octanol/air (Koa) model: 5.47E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 54.1509 E-12 cm3/molecule-sec

Half-Life = 0.198 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.370 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec

Half-Life = 0.546 Days (at 7E11 mol/cm3)

Half-Life = 13.097 Hrs

Fraction sorbed to airborne particulates (phi):

0.00121 (Junge-Pankow, Mackay avg)

5.47E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 3080 L/kg (MCI method)

Log Koc: 3.489 (MCI method)

Koc : 27.18 L/kg (Kow method)

Log Koc: 1.434 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.4554 days (HL = 0.3504 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.253 (BCF = 1.792)

Log BAF Arnot-Gobas method (upper trophic) = 0.253 (BAF = 1.792)

log Kow used: 0.96 (estimated)

Volatilization from Water:

Henry LC: 8E-008 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 9661 hours (402.6 days)

Half-Life from Model Lake : 1.055E+005 hours (4396 days)

Removal In Wastewater Treatment:

Total removal: 1.89 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.79 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 0.268 3.48 1000

Water 22.4 360 1000

Soil 75.2 720 1000

Sediment 2.18 3.24e+003 0

Persistence Time: 514 hr

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