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CAS Num: 000137-00-8
SMILES : n(c(c(s1)CCO)C)c1
CHEM : 5-Thiazoleethanol, 4-methyl-
MOL FOR: C6 H9 N1 O1 S1
MOL WT : 143.20
------------------------------ 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) = 1.11
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 259.88 (Adapted Stein & Brown method)
Melting Pt (deg C): 62.50 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00171 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 0.228 (Mean VP of Antoine & Grain methods)
MP (exp database): < 25 deg C
BP (exp database): 135 @ 7 mm Hg deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 9081
log Kow used: 1.11 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 67435 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.27E-010 atm-m3/mole (2.30E-005 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: 3.548E-008 atm-m3/mole (3.595E-003 Pa-m3/mole)
VP: 0.00171 mm Hg (source: MPBPVP)
WS: 9.08E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.11 (KowWin est)
Log Kaw used: -8.032 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.142
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9474
Biowin2 (Non-Linear Model) : 0.9626
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8930 (weeks )
Biowin4 (Primary Survey Model) : 3.6335 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4906
Biowin6 (MITI Non-Linear Model): 0.5319
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4058
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): 0.228 Pa (0.00171 mm Hg)
Log Koa (Koawin est ): 9.142
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.32E-005
Octanol/air (Koa) model: 0.00034
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000475
Mackay model : 0.00105
Octanol/air (Koa) model: 0.0265
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 7.5366 E-12 cm3/molecule-sec
Half-Life = 1.419 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 17.031 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000763 (Junge-Pankow, Mackay avg)
0.0265 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 35.13 L/kg (MCI method)
Log Koc: 1.546 (MCI method)
Koc : 13.42 L/kg (Kow method)
Log Koc: 1.128 (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 = 0.146 (BCF = 1.401 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.8413 days (HL = 0.01441 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.134 (BCF = 1.363)
Log BAF Arnot-Gobas method (upper trophic) = 0.134 (BAF = 1.363)
log Kow used: 1.11 (estimated)
Volatilization from Water:
Henry LC: 2.27E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.086E+006 hours (1.286E+005 days)
Half-Life from Model Lake : 3.367E+007 hours (1.403E+006 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 0.0044 34.1 1000
Water 23.6 360 1000
Soil 76.3 720 1000
Sediment 0.0776 3.24e+003 0
Persistence Time: 701 hr