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CAS Num: 038205-61-7
SMILES : s(c(n1)C)c(c1C)CC
CHEM : THIAZOLE, 5-ETHYL-2,4-DIMETHYL-
MOL FOR: C7 H11 N1 S1
MOL WT : 141.23
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 3.13
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 209.87 (Adapted Stein & Brown method)
Melting Pt (deg C): 31.34 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.178 (Modified Grain method)
VP (Pa, 25 deg C) : 23.7 (Modified Grain method)
Subcooled liquid VP: 0.202 mm Hg (25 deg C, Mod-Grain method)
: 27 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 177.1
log Kow used: 3.13 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 339.36 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.84E-006 atm-m3/mole (6.93E-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: 1.868E-004 atm-m3/mole (1.892E+001 Pa-m3/mole)
VP: 0.178 mm Hg (source: MPBPVP)
WS: 177 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.13 (KowWin est)
Log Kaw used: -3.553 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.683
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8443
Biowin2 (Non-Linear Model) : 0.9390
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6625 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4384 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3196
Biowin6 (MITI Non-Linear Model): 0.2607
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1088
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): 26.9 Pa (0.202 mm Hg)
Log Koa (Koawin est ): 6.683
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.11E-007
Octanol/air (Koa) model: 1.18E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.02E-006
Mackay model : 8.91E-006
Octanol/air (Koa) model: 9.46E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 2.7733 E-12 cm3/molecule-sec
Half-Life = 3.857 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 46.282 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
6.47E-006 (Junge-Pankow, Mackay avg)
9.46E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 643 L/kg (MCI method)
Log Koc: 2.808 (MCI method)
Koc : 520.1 L/kg (Kow method)
Log Koc: 2.716 (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 = 1.730 (BCF = 53.65 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.1108 days (HL = 0.07748 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.419 (BCF = 26.24)
Log BAF Arnot-Gobas method (upper trophic) = 1.419 (BAF = 26.24)
log Kow used: 3.13 (estimated)
Volatilization from Water:
Henry LC: 6.84E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 102.9 hours (4.289 days)
Half-Life from Model Lake : 1223 hours (50.94 days)
Removal In Wastewater Treatment:
Total removal: 7.31 percent
Total biodegradation: 0.13 percent
Total sludge adsorption: 6.81 percent
Total to Air: 0.36 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.8 92.6 1000
Water 18.3 900 1000
Soil 79.2 1.8e+003 1000
Sediment 0.649 8.1e+003 0
Persistence Time: 1.06e+003 hr