This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Num: 001759-28-0
SMILES : n(c(c(s1)C=C)C)c1
CHEM : Thiazole, 5-ethenyl-4-methyl-
MOL FOR: C6 H7 N1 S1
MOL WT : 125.19
------------------------------ 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) = 2.44
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
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)
VP (Pa, 25 deg C) : 85.2 (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 v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.17E-006 atm-m3/mole (2.20E-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: 1.336E-004 atm-m3/mole (1.354E+001 Pa-m3/mole)
VP: 0.639 mm Hg (source: MPBPVP)
WS: 788 mg/L (source: WSKOWWIN)
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-Pankow, Mackay avg)
6.1E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 400.8 L/kg (MCI method)
Log Koc: 2.603 (MCI method)
Koc : 131 L/kg (Kow method)
Log Koc: 2.117 (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 = 1.278 (BCF = 18.99 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8944 days (HL = 0.1275 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.253 (BCF = 17.92)
Log BAF Arnot-Gobas method (upper trophic) = 1.253 (BAF = 17.92)
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: 303 hours (12.63 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 0.524 5.39 1000
Water 25.4 360 1000
Soil 73.7 720 1000
Sediment 0.416 3.24e+003 0
Persistence Time: 459 hr