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CAS Number: 176981-11-6
SMILES : c1coc(c1)CSc2nccs2
CHEM : 2-(furan-2-ylmethylsulfanyl)-1,3-thiazole
MOL FOR: C8 H7 N1 O1 S2
MOL WT : 197.27
------------------------------ 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) = 3.13
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 301.52 (Adapted Stein & Brown method)
Melting Pt (deg C): 90.56 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00042 (Modified Grain method)
VP (Pa, 25 deg C) : 0.056 (Modified Grain method)
Subcooled liquid VP: 0.0018 mm Hg (25 deg C, Mod-Grain method)
: 0.24 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 96.64
log Kow used: 3.13 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 277.38 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.00E-009 atm-m3/mole (9.12E-004 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: 1.128E-006 atm-m3/mole (1.143E-001 Pa-m3/mole)
VP: 0.00042 mm Hg (source: MPBPVP)
WS: 96.6 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.13 (KowWin est)
Log Kaw used: -6.434 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.564
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6536
Biowin2 (Non-Linear Model) : 0.5517
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7632 (weeks )
Biowin4 (Primary Survey Model) : 3.5631 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1107
Biowin6 (MITI Non-Linear Model): 0.0634
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3516
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): 0.24 Pa (0.0018 mm Hg)
Log Koa (Koawin est ): 9.564
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.25E-005
Octanol/air (Koa) model: 0.000899
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000451
Mackay model : 0.000999
Octanol/air (Koa) model: 0.0671
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 116.9474 E-12 cm3/molecule-sec
Half-Life = 0.091 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.098 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.000725 (Junge-Pankow, Mackay avg)
0.0671 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 5027 L/kg (MCI method)
Log Koc: 3.701 (MCI method)
Koc : 520.1 L/kg (Kow method)
Log Koc: 2.716 (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 = 1.730 (BCF = 53.66 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8846 days (HL = 0.1304 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.590 (BCF = 38.94)
Log BAF Arnot-Gobas method (upper trophic) = 1.590 (BAF = 38.94)
log Kow used: 3.13 (estimated)
Volatilization from Water:
Henry LC: 9E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 9.137E+004 hours (3807 days)
Half-Life from Model Lake : 9.969E+005 hours (4.154E+004 days)
Removal In Wastewater Treatment:
Total removal: 6.96 percent
Total biodegradation: 0.13 percent
Total sludge adsorption: 6.83 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 0.0887 2.2 1000
Water 18.9 360 1000
Soil 78.1 720 1000
Sediment 2.92 3.24e+003 0
Persistence Time: 625 hr