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 Number: 29926-42-9
SMILES : CCC(=O)C1=NCCS1
CHEM : 1-(4,5-dihydro-1,3-thiazol-2-yl)propan-1-one
MOL FOR: C6 H9 N1 O1 S1
MOL WT : 143.20
------------------------------ 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): 225.65 (Adapted Stein & Brown method)
Melting Pt (deg C): 41.46 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0651 (Modified Grain method)
VP (Pa, 25 deg C) : 8.68 (Modified Grain method)
Subcooled liquid VP: 0.0918 mm Hg (25 deg C, Mod-Grain method)
: 12.2 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3760
log Kow used: 1.56 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 8142.3 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.07E-007 atm-m3/mole (4.12E-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: 3.262E-006 atm-m3/mole (3.306E-001 Pa-m3/mole)
VP: 0.0651 mm Hg (source: MPBPVP)
WS: 3.76E+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: -4.779 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.339
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6862
Biowin2 (Non-Linear Model) : 0.6277
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8602 (weeks )
Biowin4 (Primary Survey Model) : 3.6189 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4931
Biowin6 (MITI Non-Linear Model): 0.5367
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1506
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): 12.2 Pa (0.0918 mm Hg)
Log Koa (Koawin est ): 6.339
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.45E-007
Octanol/air (Koa) model: 5.36E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 8.85E-006
Mackay model : 1.96E-005
Octanol/air (Koa) model: 4.29E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 9.4011 E-12 cm3/molecule-sec
Half-Life = 1.138 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 13.653 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.42E-005 (Junge-Pankow, Mackay avg)
4.29E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 54.27 L/kg (MCI method)
Log Koc: 1.735 (MCI method)
Koc : 96.29 L/kg (Kow method)
Log Koc: 1.984 (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 = 0.698 (BCF = 4.987 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.1424 days (HL = 0.07204 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.549 (BCF = 3.542)
Log BAF Arnot-Gobas method (upper trophic) = 0.549 (BAF = 3.542)
log Kow used: 1.56 (estimated)
Volatilization from Water:
Henry LC: 4.07E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1723 hours (71.78 days)
Half-Life from Model Lake : 1.889E+004 hours (787.2 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 1.7 27.3 1000
Water 28.3 360 1000
Soil 69.9 720 1000
Sediment 0.115 3.24e+003 0
Persistence Time: 475 hr