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CAS Number: 41981-75-3
SMILES : Cc1nc(c(s1)CCC)CC
CHEM : Thiazole, 4-ethyl-2-methyl-5-propyl-
MOL FOR: C9 H15 N1 S1
MOL WT : 169.29
------------------------------ 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) = 4.11
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 246.98 (Adapted Stein & Brown method)
Melting Pt (deg C): 53.22 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0171 (Modified Grain method)
VP (Pa, 25 deg C) : 2.27 (Modified Grain method)
Subcooled liquid VP: 0.0311 mm Hg (25 deg C, Mod-Grain method)
: 4.14 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 19.22
log Kow used: 4.11 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 34.302 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.20E-005 atm-m3/mole (1.22E+000 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: 1.982E-004 atm-m3/mole (2.008E+001 Pa-m3/mole)
VP: 0.0171 mm Hg (source: MPBPVP)
WS: 19.2 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.11 (KowWin est)
Log Kaw used: -3.309 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.419
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8310
Biowin2 (Non-Linear Model) : 0.9118
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6005 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3979 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1888
Biowin6 (MITI Non-Linear Model): 0.1376
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0876
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): 4.15 Pa (0.0311 mm Hg)
Log Koa (Koawin est ): 7.419
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.23E-007
Octanol/air (Koa) model: 6.44E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.61E-005
Mackay model : 5.79E-005
Octanol/air (Koa) model: 0.000515
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 5.1022 E-12 cm3/molecule-sec
Half-Life = 2.096 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 25.156 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
4.2E-005 (Junge-Pankow, Mackay avg)
0.000515 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2235 L/kg (MCI method)
Log Koc: 3.349 (MCI method)
Koc : 3687 L/kg (Kow method)
Log Koc: 3.567 (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 = 2.378 (BCF = 238.6 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8609 days (HL = 0.1377 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.754 (BCF = 56.75)
Log BAF Arnot-Gobas method (upper trophic) = 1.754 (BAF = 56.75)
log Kow used: 4.11 (estimated)
Volatilization from Water:
Henry LC: 1.2E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 64.81 hours (2.7 days)
Half-Life from Model Lake : 816.1 hours (34 days)
Removal In Wastewater Treatment:
Total removal: 35.67 percent
Total biodegradation: 0.36 percent
Total sludge adsorption: 34.88 percent
Total to Air: 0.43 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.35 50.3 1000
Water 16.8 900 1000
Soil 79.7 1.8e+003 1000
Sediment 2.13 8.1e+003 0
Persistence Time: 1.08e+003 hr