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CAS Number: 5053-24-7
SMILES : CSc1nccs1
CHEM : 2-methylsulfanyl-1,3-thiazole
MOL FOR: C4 H5 N1 S2
MOL WT : 131.21
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 2.05
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 207.28 (Adapted Stein & Brown method)
Melting Pt (deg C): 29.66 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.209 (Modified Grain method)
VP (Pa, 25 deg C) : 27.9 (Modified Grain method)
Subcooled liquid VP: 0.23 mm Hg (25 deg C, Mod-Grain method)
: 30.7 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1619
log Kow used: 2.05 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4597.4 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.12E-007 atm-m3/mole (1.13E-002 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: 2.229E-005 atm-m3/mole (2.258E+000 Pa-m3/mole)
VP: 0.209 mm Hg (source: MPBPVP)
WS: 1.62E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.05 (KowWin est)
Log Kaw used: -5.339 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.389
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6851
Biowin2 (Non-Linear Model) : 0.7587
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9092 (weeks )
Biowin4 (Primary Survey Model) : 3.6584 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3386
Biowin6 (MITI Non-Linear Model): 0.2684
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5657
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): 30.7 Pa (0.23 mm Hg)
Log Koa (Koawin est ): 7.389
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.78E-008
Octanol/air (Koa) model: 6.01E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.53E-006
Mackay model : 7.83E-006
Octanol/air (Koa) model: 0.000481
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 10.0866 E-12 cm3/molecule-sec
Half-Life = 1.060 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 12.725 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
5.68E-006 (Junge-Pankow, Mackay avg)
0.000481 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 244.8 L/kg (MCI method)
Log Koc: 2.389 (MCI method)
Koc : 60.09 L/kg (Kow method)
Log Koc: 1.779 (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 v3.00):
Log BCF from regression-based method = 1.019 (BCF = 10.44 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9068 days (HL = 0.1239 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.967 (BCF = 9.275)
Log BAF Arnot-Gobas method (upper trophic) = 0.967 (BAF = 9.275)
log Kow used: 2.05 (estimated)
Volatilization from Water:
Henry LC: 1.12E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5989 hours (249.5 days)
Half-Life from Model Lake : 6.543E+004 hours (2726 days)
Removal In Wastewater Treatment:
Total removal: 2.30 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.20 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.955 25.4 1000
Water 21.7 360 1000
Soil 77.1 720 1000
Sediment 0.241 3.24e+003 0
Persistence Time: 577 hr