SMILES : n(c(c(s1)C=C)C)c1
CHEM : Thiazole, 5-ethenyl-4-methyl-
CAS NUM: 001759-28-0
MOL FOR: C6 H7 N1 S1
MOL WT : 125.19
------------------------------ EPI SUMMARY (v3.20) --------------------------
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) = 2.44
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 188.45 (Adapted Stein & Brown method)
Melting Pt (deg C): 21.97 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.639 (Mean VP of Antoine & Grain methods)
MP (exp database): -15 deg C
BP (exp database): 66 @ 10 mm Hg deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 787.9
log Kow used: 2.44 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1043.4 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 2.17E-006 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 1.336E-004 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.44 (KowWin est)
Log Kaw used: -4.052 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.492
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7426
Biowin2 (Non-Linear Model) : 0.8591
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8477 (weeks )
Biowin4 (Primary Survey Model) : 3.5986 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4079
Biowin6 (MITI Non-Linear Model): 0.3600
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1483
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): 77.6 Pa (0.582 mm Hg)
Log Koa (Koawin est ): 6.492
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.87E-008
Octanol/air (Koa) model: 7.62E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.4E-006
Mackay model : 3.09E-006
Octanol/air (Koa) model: 6.1E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 28.0495 E-12 cm3/molecule-sec
Half-Life = 0.381 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.576 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec
Half-Life = 0.546 Days (at 7E11 mol/cm3)
Half-Life = 13.097 Hrs
Fraction sorbed to airborne particulates (phi): 2.24E-006 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 464.2
Log Koc: 2.667
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 1.181 (BCF = 15.16)
log Kow used: 2.44 (estimated)
Volatilization from Water:
Henry LC: 2.17E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 456.1 hours (19 days)
Half-Life from Model Lake : 3400 hours (141.6 days)
Removal In Wastewater Treatment:
Total removal: 3.06 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.83 percent
Total to Air: 0.12 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.552 5.39 1000
Water 27.7 360 1000
Soil 71.5 720 1000
Sediment 0.176 3.24e+003 0
Persistence Time: 441 hr