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CAS Number: 13679-83-9
SMILES : Cc1csc(n1)C(=O)CC
CHEM : 1-(4-methyl-1,3-thiazol-2-yl)propan-1-one
MOL FOR: C7 H9 N1 O1 S1
MOL WT : 155.22
------------------------------ 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) = 1.71
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 246.17 (Adapted Stein & Brown method)
Melting Pt (deg C): 56.58 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0165 (Modified Grain method)
VP (Pa, 25 deg C) : 2.2 (Modified Grain method)
Subcooled liquid VP: 0.0324 mm Hg (25 deg C, Mod-Grain method)
: 4.32 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2483
log Kow used: 1.71 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 12514 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.02E-008 atm-m3/mole (1.04E-003 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: 1.357E-006 atm-m3/mole (1.375E-001 Pa-m3/mole)
VP: 0.0165 mm Hg (source: MPBPVP)
WS: 2.48E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.71 (KowWin est)
Log Kaw used: -6.380 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.090
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7352
Biowin2 (Non-Linear Model) : 0.7168
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7588 (weeks )
Biowin4 (Primary Survey Model) : 3.5330 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4676
Biowin6 (MITI Non-Linear Model): 0.4389
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0766
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): 4.32 Pa (0.0324 mm Hg)
Log Koa (Koawin est ): 8.090
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.94E-007
Octanol/air (Koa) model: 3.02E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.51E-005
Mackay model : 5.56E-005
Octanol/air (Koa) model: 0.00241
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 4.6986 E-12 cm3/molecule-sec
Half-Life = 2.276 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 27.317 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
4.03E-005 (Junge-Pankow, Mackay avg)
0.00241 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 87.07 L/kg (MCI method)
Log Koc: 1.940 (MCI method)
Koc : 116.6 L/kg (Kow method)
Log Koc: 2.067 (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 = 0.211 (BCF = 1.627 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.4032 days (HL = 0.03952 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.569 (BCF = 3.707)
Log BAF Arnot-Gobas method (upper trophic) = 0.569 (BAF = 3.707)
log Kow used: 1.71 (estimated)
Volatilization from Water:
Henry LC: 1.02E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7.151E+004 hours (2980 days)
Half-Life from Model Lake : 7.803E+005 hours (3.251E+004 days)
Removal In Wastewater Treatment:
Total removal: 2.05 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.96 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.176 54.6 1000
Water 20.2 360 1000
Soil 79.5 720 1000
Sediment 0.108 3.24e+003 0
Persistence Time: 716 hr