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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