SMILES : o1c(C)c(S)cc1
CHEM : 3-Furanthiol, 2-methyl-
CAS NUM: 028588-74-1
MOL FOR: C5 H6 O1 S1
MOL WT : 114.16
------------------------------ EPI SUMMARY (v3.20) --------------------------
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) = 2.60
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 160.45 (Adapted Stein & Brown method)
Melting Pt (deg C): -21.15 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.46 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 630.8
log Kow used: 2.60 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 759.5 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 5.75E-004 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 5.858E-004 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.60 (KowWin est)
Log Kaw used: -1.629 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.229
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7479
Biowin2 (Non-Linear Model) : 0.8770
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8720 (weeks )
Biowin4 (Primary Survey Model) : 3.6145 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4304
Biowin6 (MITI Non-Linear Model): 0.4446
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2735
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): 299 Pa (2.24 mm Hg)
Log Koa (Koawin est ): 4.229
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1E-008
Octanol/air (Koa) model: 4.16E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.63E-007
Mackay model : 8.04E-007
Octanol/air (Koa) model: 3.33E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 200.1360 E-12 cm3/molecule-sec
Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.641 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi): 5.83E-007 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 240.2
Log Koc: 2.381
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 1.304 (BCF = 20.13)
log Kow used: 2.60 (estimated)
Volatilization from Water:
Henry LC: 0.000575 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.754 hours
Half-Life from Model Lake : 113.4 hours (4.723 days)
Removal In Wastewater Treatment:
Total removal: 22.65 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.88 percent
Total to Air: 19.68 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.37 1.28 1000
Water 25.9 360 1000
Soil 73.5 720 1000
Sediment 0.213 3.24e+003 0
Persistence Time: 285 hr