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CAS Number: 25115-63-3
SMILES : s(cn1)c(c1)OCC
CHEM : THIAZOLE, 5-ETHOXY-
MOL FOR: C5 H7 N1 O1 S1
MOL WT : 129.18
------------------------------ 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) = 1.56
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 190.77 (Adapted Stein & Brown method)
Melting Pt (deg C): 22.94 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.57 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 76 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 4268
log Kow used: 1.57 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5503.1 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.01E-007 atm-m3/mole (3.05E-002 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: 2.270E-005 atm-m3/mole (2.300E+000 Pa-m3/mole)
VP: 0.57 mm Hg (source: MPBPVP)
WS: 4.27E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.56 (KowWin est)
Log Kaw used: -4.910 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.470
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8180
Biowin2 (Non-Linear Model) : 0.9684
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8556 (weeks )
Biowin4 (Primary Survey Model) : 3.7385 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5893
Biowin6 (MITI Non-Linear Model): 0.6918
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7697
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 69.2 Pa (0.519 mm Hg)
Log Koa (Koawin est ): 6.470
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.34E-008
Octanol/air (Koa) model: 7.24E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.57E-006
Mackay model : 3.47E-006
Octanol/air (Koa) model: 5.8E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 21.6134 E-12 cm3/molecule-sec
Half-Life = 0.495 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.939 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
2.52E-006 (Junge-Pankow, Mackay avg)
5.8E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 93.41 L/kg (MCI method)
Log Koc: 1.970 (MCI method)
Koc : 69.81 L/kg (Kow method)
Log Koc: 1.844 (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 = 0.700 (BCF = 5.007 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.0954 days (HL = 0.08027 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.562 (BCF = 3.648)
Log BAF Arnot-Gobas method (upper trophic) = 0.562 (BAF = 3.648)
log Kow used: 1.57 (estimated)
Volatilization from Water:
Henry LC: 3.01E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2212 hours (92.16 days)
Half-Life from Model Lake : 2.423E+004 hours (1009 days)
Removal In Wastewater Treatment:
Total removal: 2.01 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.90 percent
Total to Air: 0.02 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.924 11.9 1000
Water 26.9 360 1000
Soil 72.1 720 1000
Sediment 0.15 3.24e+003 0
Persistence Time: 474 hr