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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:
Esters
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