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CAS Num: 003581-91-7
SMILES : s(cn1)c(C)c1C
CHEM : THIAZOLE, 4,5-DIMETHYL-
MOL FOR: C5 H7 N1 S1
MOL WT : 113.18
------------------------------ 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) = 2.09
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 169.16 (Adapted Stein & Brown method)
Melting Pt (deg C): 24.38 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.693 (Modified Grain method)
VP (Pa, 25 deg C) : 92.4 (Modified Grain method)
MP (exp database): 83.5 deg C
BP (exp database): 158 deg C
Subcooled liquid VP: 2.52 mm Hg (25 deg C, Mod-Grain method)
: 335 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1750
log Kow used: 2.09 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3139.6 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.67E-006 atm-m3/mole (4.73E-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: 5.897E-005 atm-m3/mole (5.975E+000 Pa-m3/mole)
VP: 0.693 mm Hg (source: MPBPVP)
WS: 1.75E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.09 (KowWin est)
Log Kaw used: -3.719 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.809
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8030
Biowin2 (Non-Linear Model) : 0.9280
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7994 (weeks )
Biowin4 (Primary Survey Model) : 3.5474 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4666
Biowin6 (MITI Non-Linear Model): 0.4982
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0029
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): 336 Pa (2.52 mm Hg)
Log Koa (Koawin est ): 5.809
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.93E-009
Octanol/air (Koa) model: 1.58E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.22E-007
Mackay model : 7.14E-007
Octanol/air (Koa) model: 1.26E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 2.3758 E-12 cm3/molecule-sec
Half-Life = 4.502 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 54.024 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
5.18E-007 (Junge-Pankow, Mackay avg)
1.26E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 210.1 L/kg (MCI method)
Log Koc: 2.322 (MCI method)
Koc : 65.09 L/kg (Kow method)
Log Koc: 1.814 (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 = 1.044 (BCF = 11.08 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.1783 days (HL = 0.06633 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.904 (BCF = 8.013)
Log BAF Arnot-Gobas method (upper trophic) = 0.904 (BAF = 8.013)
log Kow used: 2.09 (estimated)
Volatilization from Water:
Henry LC: 4.67E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 134.5 hours (5.603 days)
Half-Life from Model Lake : 1556 hours (64.84 days)
Removal In Wastewater Treatment:
Total removal: 2.59 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.24 percent
Total to Air: 0.26 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 4.1 108 1000
Water 25.3 360 1000
Soil 70.3 720 1000
Sediment 0.25 3.24e+003 0
Persistence Time: 478 hr