This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Num: 000656-53-1
SMILES : O=C(OCCc(scn1)c1C)C
CHEM : 5-Thiazoleethanol, 4-methyl-, acetate (ester)
MOL FOR: C8 H11 N1 O2 S1
MOL WT : 185.24
------------------------------ 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) = 2.12
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 268.44 (Adapted Stein & Brown method)
Melting Pt (deg C): 67.25 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00411 (Modified Grain method)
VP (Pa, 25 deg C) : 0.549 (Modified Grain method)
Subcooled liquid VP: 0.0103 mm Hg (25 deg C, Mod-Grain method)
: 1.37 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 804.1
log Kow used: 2.12 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1631.4 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.47E-008 atm-m3/mole (1.49E-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: 1.246E-006 atm-m3/mole (1.262E-001 Pa-m3/mole)
VP: 0.00411 mm Hg (source: MPBPVP)
WS: 804 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.12 (KowWin est)
Log Kaw used: -6.221 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.341
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9429
Biowin2 (Non-Linear Model) : 0.9964
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7803 (weeks )
Biowin4 (Primary Survey Model) : 3.6724 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5486
Biowin6 (MITI Non-Linear Model): 0.5929
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3654
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): 1.37 Pa (0.0103 mm Hg)
Log Koa (Koawin est ): 8.341
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.18E-006
Octanol/air (Koa) model: 5.38E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 7.89E-005
Mackay model : 0.000175
Octanol/air (Koa) model: 0.00429
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 5.2560 E-12 cm3/molecule-sec
Half-Life = 2.035 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 24.420 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000127 (Junge-Pankow, Mackay avg)
0.00429 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 187.7 L/kg (MCI method)
Log Koc: 2.273 (MCI method)
Koc : 107.7 L/kg (Kow method)
Log Koc: 2.032 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.490E-001 L/mol-sec
Kb Half-Life at pH 8: 53.837 days
Kb Half-Life at pH 7: 1.474 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.065 (BCF = 11.62 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.0939 days (HL = 0.008055 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.452 (BCF = 2.831)
Log BAF Arnot-Gobas method (upper trophic) = 0.452 (BAF = 2.831)
log Kow used: 2.12 (estimated)
Volatilization from Water:
Henry LC: 1.47E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.421E+004 hours (2259 days)
Half-Life from Model Lake : 5.915E+005 hours (2.465E+004 days)
Removal In Wastewater Treatment:
Total removal: 2.37 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.27 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 0.238 48.8 1000
Water 18.6 360 1000
Soil 81 720 1000
Sediment 0.169 3.24e+003 0
Persistence Time: 724 hr