SMILES : O=C(C1=NCCS1)C
CHEM : Ethanone, 1-(4,5-dihydro-2-thiazolyl)-
CAS NUM: 029926-41-8
MOL FOR: C5 H7 N1 O1 S1
MOL WT : 129.18
------------------------------ 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) = 1.07
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 206.49 (Adapted Stein & Brown method)
Melting Pt (deg C): 30.25 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.215 (Modified Grain method)
Subcooled liquid VP: 0.239 mm Hg (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.127e+004
log Kow used: 1.07 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 25293 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 3.06E-007 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 3.243E-006 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.07 (KowWin est)
Log Kaw used: -4.903 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.973
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6929
Biowin2 (Non-Linear Model) : 0.6729
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8912 (weeks )
Biowin4 (Primary Survey Model) : 3.6391 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4854
Biowin6 (MITI Non-Linear Model): 0.5306
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1246
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): 31.9 Pa (0.239 mm Hg)
Log Koa (Koawin est ): 5.973
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.41E-008
Octanol/air (Koa) model: 2.31E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.4E-006
Mackay model : 7.53E-006
Octanol/air (Koa) model: 1.85E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 8.2722 E-12 cm3/molecule-sec
Half-Life = 1.293 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 15.516 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 5.47E-006 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 25.05
Log Koc: 1.399
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 = 0.125 (BCF = 1.333)
log Kow used: 1.07 (estimated)
Volatilization from Water:
Henry LC: 3.06E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3265 hours (136.1 days)
Half-Life from Model Lake : 2.383E+004 hours (993 days)
Removal In Wastewater Treatment:
Total removal: 1.91 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.80 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 2.08 31 1000
Water 40.1 360 1000
Soil 57.7 720 1000
Sediment 0.0816 3.24e+003 0
Persistence Time: 416 hr