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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