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CAS Number: 16595-80-5
SMILES : N3=C2N(CC3c1ccccc1)CCS2
CHEM : IMIDAZO(2,1-B)THIAZOLE, 2,3,5,6-TETRAHYDRO-6-PH*
MOL FOR: C11 H12 N2 S1
MOL WT : 204.29
------------------------------ 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) = 2.87
Log Kow (Exper. database match) = 1.84
Exper. Ref: BIOBYTE (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 316.77 (Adapted Stein & Brown method)
Melting Pt (deg C): 112.10 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000111 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0148 (Modified Grain method)
Subcooled liquid VP: 0.000797 mm Hg (25 deg C, Mod-Grain method)
: 0.106 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1116
log Kow used: 1.84 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 565.39 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.03E-010 atm-m3/mole (4.08E-005 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: 2.674E-008 atm-m3/mole (2.709E-003 Pa-m3/mole)
VP: 0.000111 mm Hg (source: MPBPVP)
WS: 1.12E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.84 (exp database)
Log Kaw used: -7.783 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.623
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7784
Biowin2 (Non-Linear Model) : 0.8707
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7697 (weeks )
Biowin4 (Primary Survey Model) : 3.5579 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1949
Biowin6 (MITI Non-Linear Model): 0.1419
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2502
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): 0.106 Pa (0.000797 mm Hg)
Log Koa (Koawin est ): 9.623
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.82E-005
Octanol/air (Koa) model: 0.00103
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00102
Mackay model : 0.00225
Octanol/air (Koa) model: 0.0762
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 33.2636 E-12 cm3/molecule-sec
Half-Life = 0.322 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.859 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00164 (Junge-Pankow, Mackay avg)
0.0762 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3764 L/kg (MCI method)
Log Koc: 3.576 (MCI method)
Koc : 75.42 L/kg (Kow method)
Log Koc: 1.877 (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 = 0.881 (BCF = 7.604 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7210 days (HL = 0.1901 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.842 (BCF = 6.946)
Log BAF Arnot-Gobas method (upper trophic) = 0.842 (BAF = 6.946)
log Kow used: 1.84 (expkow database)
Volatilization from Water:
Henry LC: 4.03E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.077E+006 hours (8.652E+004 days)
Half-Life from Model Lake : 2.265E+007 hours (9.439E+005 days)
Removal In Wastewater Treatment:
Total removal: 2.12 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.03 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 0.00685 7.72 1000
Water 15.8 360 1000
Soil 82.4 720 1000
Sediment 1.85 3.24e+003 0
Persistence Time: 790 hr