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CAS Number: 19961-53-6
SMILES : s(c(c1)C)c(n1)CC
CHEM : THIAZOLE, 2-ETHYL-5-METHYL-
MOL FOR: C6 H9 N1 S1
MOL WT : 127.21
------------------------------ 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) = 2.58
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 189.97 (Adapted Stein & Brown method)
Melting Pt (deg C): 23.15 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.593 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 79.1 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 591.9
log Kow used: 2.58 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1024.7 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.19E-006 atm-m3/mole (6.28E-001 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: 1.677E-004 atm-m3/mole (1.699E+001 Pa-m3/mole)
VP: 0.593 mm Hg (source: MPBPVP)
WS: 592 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.58 (KowWin est)
Log Kaw used: -3.597 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.177
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7963
Biowin2 (Non-Linear Model) : 0.9135
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7684 (weeks )
Biowin4 (Primary Survey Model) : 3.5272 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3281
Biowin6 (MITI Non-Linear Model): 0.3048
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1675
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): 72 Pa (0.54 mm Hg)
Log Koa (Koawin est ): 6.177
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.17E-008
Octanol/air (Koa) model: 3.69E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.5E-006
Mackay model : 3.33E-006
Octanol/air (Koa) model: 2.95E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 5.6900 E-12 cm3/molecule-sec
Half-Life = 1.880 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 22.557 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
2.42E-006 (Junge-Pankow, Mackay avg)
2.95E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 392.8 L/kg (MCI method)
Log Koc: 2.594 (MCI method)
Koc : 173.3 L/kg (Kow method)
Log Koc: 2.239 (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 = 1.368 (BCF = 23.36 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.0676 days (HL = 0.08559 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.250 (BCF = 17.79)
Log BAF Arnot-Gobas method (upper trophic) = 1.250 (BAF = 17.79)
log Kow used: 2.58 (estimated)
Volatilization from Water:
Henry LC: 6.19E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 107.8 hours (4.493 days)
Half-Life from Model Lake : 1271 hours (52.95 days)
Removal In Wastewater Treatment:
Total removal: 3.68 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 3.23 percent
Total to Air: 0.34 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.77 45.1 1000
Water 24.7 360 1000
Soil 72.1 720 1000
Sediment 0.4 3.24e+003 0
Persistence Time: 472 hr