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CAS Number: 41803-21-8
SMILES : CCC1N=C(CS1)C
CHEM : 2-ethyl-4-methyl-2,5-dihydrothiazole
MOL FOR: C6 H11 N1 S1
MOL WT : 129.22
------------------------------ 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) = 3.23
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 181.40 (Adapted Stein & Brown method)
Melting Pt (deg C): 24.82 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.902 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 120 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 160.2
log Kow used: 3.23 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 148.16 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.50E-002 atm-m3/mole (2.53E+003 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: 9.573E-004 atm-m3/mole (9.700E+001 Pa-m3/mole)
VP: 0.902 mm Hg (source: MPBPVP)
WS: 160 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.23 (KowWin est)
Log Kaw used: 0.009 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.221
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6860
Biowin2 (Non-Linear Model) : 0.7638
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9136 (weeks )
Biowin4 (Primary Survey Model) : 3.6613 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4101
Biowin6 (MITI Non-Linear Model): 0.3477
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6224
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): 109 Pa (0.82 mm Hg)
Log Koa (Koawin est ): 3.221
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.74E-008
Octanol/air (Koa) model: 4.08E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 9.91E-007
Mackay model : 2.2E-006
Octanol/air (Koa) model: 3.27E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 20.8302 E-12 cm3/molecule-sec
Half-Life = 0.513 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.162 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
1.59E-006 (Junge-Pankow, Mackay avg)
3.27E-008 (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 : 635.2 L/kg (Kow method)
Log Koc: 2.803 (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 = 1.801 (BCF = 63.21 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2512 days (HL = 0.5607 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.008 (BCF = 101.9)
Log BAF Arnot-Gobas method (upper trophic) = 2.008 (BAF = 101.9)
log Kow used: 3.23 (estimated)
Volatilization from Water:
Henry LC: 0.025 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.187 hours
Half-Life from Model Lake : 108.3 hours (4.511 days)
Removal In Wastewater Treatment:
Total removal: 90.94 percent
Total biodegradation: 0.04 percent
Total sludge adsorption: 4.39 percent
Total to Air: 86.51 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 11.4 12.3 1000
Water 59.2 360 1000
Soil 28.4 720 1000
Sediment 0.956 3.24e+003 0
Persistence Time: 104 hr