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CAS Number: 105748-58-1
SMILES : CSC1=NCc2c(S1)nc3ccccc23
CHEM :
MOL FOR: C11 H10 N2 S2
MOL WT : 234.34
------------------------------ 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) = 4.47
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 395.31 (Adapted Stein & Brown method)
Melting Pt (deg C): 156.67 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.86E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 6.48E-005 (Modified Grain method)
Subcooled liquid VP: 1.08E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00144 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 4.365
log Kow used: 4.47 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.4285 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Pyrazoles/Pyrroles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.65E-012 atm-m3/mole (6.74E-007 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: 3.433E-008 atm-m3/mole (3.479E-003 Pa-m3/mole)
VP: 4.86E-007 mm Hg (source: MPBPVP)
WS: 4.37 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.47 (KowWin est)
Log Kaw used: -9.566 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.036
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6360
Biowin2 (Non-Linear Model) : 0.4210
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6813 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5096 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.0074
Biowin6 (MITI Non-Linear Model): 0.0206
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3675
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): 0.00144 Pa (1.08E-005 mm Hg)
Log Koa (Koawin est ): 14.036
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00208
Octanol/air (Koa) model: 26.7
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.07
Mackay model : 0.143
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 203.6948 E-12 cm3/molecule-sec
Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.630 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.106 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.803E+004 L/kg (MCI method)
Log Koc: 4.448 (MCI method)
Koc : 7570 L/kg (Kow method)
Log Koc: 3.879 (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 = 2.618 (BCF = 415.2 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.2806 days (HL = 1.908 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.801 (BCF = 632.2)
Log BAF Arnot-Gobas method (upper trophic) = 2.803 (BAF = 635.8)
log Kow used: 4.47 (estimated)
Volatilization from Water:
Henry LC: 6.65E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.348E+008 hours (5.616E+006 days)
Half-Life from Model Lake : 1.47E+009 hours (6.126E+007 days)
Removal In Wastewater Treatment:
Total removal: 54.44 percent
Total biodegradation: 0.51 percent
Total sludge adsorption: 53.93 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 4.64e-005 1.26 1000
Water 8.88 900 1000
Soil 76.9 1.8e+003 1000
Sediment 14.2 8.1e+003 0
Persistence Time: 2.13e+003 hr