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CAS Number: 26693-24-3
SMILES : Cc1c2c(co1)ccs2
CHEM : Thieno[2,3-c]furan, 2,3-dihydro-6-methyl-
MOL FOR: C7 H6 O1 S1
MOL WT : 138.19
------------------------------ 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) = 2.91
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 227.12 (Adapted Stein & Brown method)
Melting Pt (deg C): 38.19 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0648 (Modified Grain method)
VP (Pa, 25 deg C) : 8.64 (Modified Grain method)
Subcooled liquid VP: 0.0853 mm Hg (25 deg C, Mod-Grain method)
: 11.4 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 280.9
log Kow used: 2.91 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 341.53 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.15E-004 atm-m3/mole (3.19E+001 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: 4.195E-005 atm-m3/mole (4.250E+000 Pa-m3/mole)
VP: 0.0648 mm Hg (source: MPBPVP)
WS: 281 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.91 (KowWin est)
Log Kaw used: -1.890 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.800
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7364
Biowin2 (Non-Linear Model) : 0.8353
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8189 (weeks )
Biowin4 (Primary Survey Model) : 3.5798 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3672
Biowin6 (MITI Non-Linear Model): 0.3109
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1780
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): 11.4 Pa (0.0853 mm Hg)
Log Koa (Koawin est ): 4.800
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.64E-007
Octanol/air (Koa) model: 1.55E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 9.53E-006
Mackay model : 2.11E-005
Octanol/air (Koa) model: 1.24E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 97.5113 E-12 cm3/molecule-sec
Half-Life = 0.110 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.316 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.53E-005 (Junge-Pankow, Mackay avg)
1.24E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 761.3 L/kg (MCI method)
Log Koc: 2.882 (MCI method)
Koc : 335.1 L/kg (Kow method)
Log Koc: 2.525 (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 = 1.585 (BCF = 38.42 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8223 days (HL = 0.1505 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.547 (BCF = 35.28)
Log BAF Arnot-Gobas method (upper trophic) = 1.547 (BAF = 35.28)
log Kow used: 2.91 (estimated)
Volatilization from Water:
Henry LC: 0.000315 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.385 hours
Half-Life from Model Lake : 135.5 hours (5.645 days)
Removal In Wastewater Treatment:
Total removal: 16.89 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 4.52 percent
Total to Air: 12.27 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.426 2.63 1000
Water 19.5 360 1000
Soil 79.5 720 1000
Sediment 0.545 3.24e+003 0
Persistence Time: 400 hr