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CAS Number: 90731-56-9
SMILES : Cc1scnc1CCOC=O
CHEM : 2-(5-methyl-1,3-thiazol-4-yl)ethyl formate
MOL FOR: C7 H9 N1 O2 S1
MOL WT : 171.22
------------------------------ 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) = 1.57
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 253.08 (Adapted Stein & Brown method)
Melting Pt (deg C): 61.80 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0103 (Modified Grain method)
VP (Pa, 25 deg C) : 1.37 (Modified Grain method)
Subcooled liquid VP: 0.0227 mm Hg (25 deg C, Mod-Grain method)
: 3.03 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2758
log Kow used: 1.57 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3159.6 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.02E-008 atm-m3/mole (2.05E-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: 8.414E-007 atm-m3/mole (8.525E-002 Pa-m3/mole)
VP: 0.0103 mm Hg (source: MPBPVP)
WS: 2.76E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.57 (KowWin est)
Log Kaw used: -6.083 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.653
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9496
Biowin2 (Non-Linear Model) : 0.9970
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8113 (weeks )
Biowin4 (Primary Survey Model) : 3.6926 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5899
Biowin6 (MITI Non-Linear Model): 0.6816
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4449
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 3.03 Pa (0.0227 mm Hg)
Log Koa (Koawin est ): 7.653
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.91E-007
Octanol/air (Koa) model: 1.1E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.58E-005
Mackay model : 7.93E-005
Octanol/air (Koa) model: 0.000882
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 5.2138 E-12 cm3/molecule-sec
Half-Life = 2.051 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 24.618 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
5.75E-005 (Junge-Pankow, Mackay avg)
0.000882 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 122.4 L/kg (MCI method)
Log Koc: 2.088 (MCI method)
Koc : 53.45 L/kg (Kow method)
Log Koc: 1.728 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.828E+001 L/mol-sec
Kb Half-Life at pH 8: 10.532 hours
Kb Half-Life at pH 7: 4.388 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 0.704 (BCF = 5.061 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.4713 days (HL = 0.003379 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.194 (BCF = 1.564)
Log BAF Arnot-Gobas method (upper trophic) = 0.194 (BAF = 1.564)
log Kow used: 1.57 (estimated)
Volatilization from Water:
Henry LC: 2.02E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.793E+004 hours (1580 days)
Half-Life from Model Lake : 4.139E+005 hours (1.724E+004 days)
Removal In Wastewater Treatment:
Total removal: 2.00 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.90 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 0.321 49.2 1000
Water 19.7 360 1000
Soil 79.9 720 1000
Sediment 0.132 3.24e+003 0
Persistence Time: 703 hr