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CAS Num: 043039-98-1

SMILES : O=C(c1nccs1)CC

CHEM : 1-Propanone, 1-(2-thiazolyl)-

MOL FOR: C6 H7 N1 O1 S1

MOL WT : 141.19

------------------------------ 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) = 1.16

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):

Boiling Pt (deg C): 228.03 (Adapted Stein & Brown method)

Melting Pt (deg C): 42.69 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0563 (Modified Grain method)

VP (Pa, 25 deg C) : 7.5 (Modified Grain method)

Subcooled liquid VP: 0.0815 mm Hg (25 deg C, Mod-Grain method)

: 10.9 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 8381

log Kow used: 1.16 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 38162 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 9.26E-009 atm-m3/mole (9.38E-004 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: 1.248E-006 atm-m3/mole (1.265E-001 Pa-m3/mole)

VP: 0.0563 mm Hg (source: MPBPVP)

WS: 8.38E+003 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 1.16 (KowWin est)

Log Kaw used: -6.422 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.582

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6872

Biowin2 (Non-Linear Model) : 0.6343

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8647 (weeks )

Biowin4 (Primary Survey Model) : 3.6218 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4761

Biowin6 (MITI Non-Linear Model): 0.4931

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.1998

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): 10.9 Pa (0.0815 mm Hg)

Log Koa (Koawin est ): 7.582

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 2.76E-007

Octanol/air (Koa) model: 9.38E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 9.97E-006

Mackay model : 2.21E-005

Octanol/air (Koa) model: 0.000749

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 2.5071 E-12 cm3/molecule-sec

Half-Life = 4.266 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 51.195 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

1.6E-005 (Junge-Pankow, Mackay avg)

0.000749 (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 : 57.85 L/kg (Kow method)

Log Koc: 1.762 (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 = -0.150 (BCF = 0.7085 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.3600 days (HL = 0.04366 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.264 (BCF = 1.837)

Log BAF Arnot-Gobas method (upper trophic) = 0.264 (BAF = 1.837)

log Kow used: 1.16 (estimated)

Volatilization from Water:

Henry LC: 9.26E-009 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 7.513E+004 hours (3130 days)

Half-Life from Model Lake : 8.197E+005 hours (3.415E+004 days)

Removal In Wastewater Treatment:

Total removal: 1.90 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.81 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 0.167 102 1000

Water 21.8 360 1000

Soil 77.9 720 1000

Sediment 0.0887 3.24e+003 0

Persistence Time: 706 hr

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