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CAS Num: 094021-42-8

SMILES : n1csc(C)c1CCOC(=O)C(C)C

CHEM : Propanoic acid, 2-methyl-, 2-(5-methyl-4-thiazolyl)ethyl ester

MOL FOR: C10 H15 N1 O2 S1

MOL WT : 213.30

------------------------------ 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) = 3.03

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

Boiling Pt (deg C): 290.63 (Adapted Stein & Brown method)

Melting Pt (deg C): 78.86 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000985 (Modified Grain method)

VP (Pa, 25 deg C) : 0.131 (Modified Grain method)

Subcooled liquid VP: 0.00321 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 96.89

log Kow used: 3.03 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 265.47 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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

Bond Method : 2.60E-008 atm-m3/mole (2.63E-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: 2.853E-006 atm-m3/mole (2.891E-001 Pa-m3/mole)

VP: 0.000985 mm Hg (source: MPBPVP)

WS: 96.9 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.03 (KowWin est)

Log Kaw used: -5.973 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 9.003

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9295

Biowin2 (Non-Linear Model) : 0.9946

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7183 (weeks-months)

Biowin4 (Primary Survey Model) : 3.6319 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4149

Biowin6 (MITI Non-Linear Model): 0.3742

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.1199

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): 0.428 Pa (0.00321 mm Hg)

Log Koa (Koawin est ): 9.003

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

Mackay model : 7.01E-006

Octanol/air (Koa) model: 0.000247

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000253

Mackay model : 0.00056

Octanol/air (Koa) model: 0.0194

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 6.1498 E-12 cm3/molecule-sec

Half-Life = 1.739 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 20.871 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.000407 (Junge-Pankow, Mackay avg)

0.0194 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 559.9 L/kg (MCI method)

Log Koc: 2.748 (MCI method)

Koc : 343.2 L/kg (Kow method)

Log Koc: 2.535 (Kow method)

Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:

Total Kb for pH > 8 at 25 deg C : 5.390E-002 L/mol-sec

Kb Half-Life at pH 8: 148.827 days

Kb Half-Life at pH 7: 4.075 years

(Total Kb applies only to esters, carbmates, alkyl halides)

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 1.665 (BCF = 46.22 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.8327 days (HL = 0.0147 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.804 (BCF = 6.367)

Log BAF Arnot-Gobas method (upper trophic) = 0.804 (BAF = 6.367)

log Kow used: 3.03 (estimated)

Volatilization from Water:

Henry LC: 2.6E-008 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 3.289E+004 hours (1370 days)

Half-Life from Model Lake : 3.589E+005 hours (1.495E+004 days)

Removal In Wastewater Treatment:

Total removal: 5.95 percent

Total biodegradation: 0.13 percent

Total sludge adsorption: 5.83 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 0.165 41.7 1000

Water 13.3 900 1000

Soil 86.1 1.8e+003 1000

Sediment 0.411 8.1e+003 0

Persistence Time: 1.64e+003 hr

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