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CAS Number: 26486-13-5
SMILES : CC1=C(CCO1)S
CHEM : 2-methyl-4,5-dihydrofuran-3-thiol
MOL FOR: C5 H8 O1 S1
MOL WT : 116.18
------------------------------ 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) = 1.27
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 171.82 (Adapted Stein & Brown method)
Melting Pt (deg C): -18.21 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.43 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 191 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 8543
log Kow used: 1.27 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 30875 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Thiols and Mercaptans
Vinyl/Allyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.37E-004 atm-m3/mole (7.47E+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: 2.559E-005 atm-m3/mole (2.593E+000 Pa-m3/mole)
VP: 1.43 mm Hg (source: MPBPVP)
WS: 8.54E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.27 (KowWin est)
Log Kaw used: -1.521 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 2.791
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3449
Biowin2 (Non-Linear Model) : 0.1120
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9338 (weeks )
Biowin4 (Primary Survey Model) : 3.6704 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4078
Biowin6 (MITI Non-Linear Model): 0.3910
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2592
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): 173 Pa (1.3 mm Hg)
Log Koa (Koawin est ): 2.791
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.73E-008
Octanol/air (Koa) model: 1.52E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 6.25E-007
Mackay model : 1.38E-006
Octanol/air (Koa) model: 1.21E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 182.2132 E-12 cm3/molecule-sec
Half-Life = 0.059 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.704 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 36.968750 E-17 cm3/molecule-sec
Half-Life = 0.031 Days (at 7E11 mol/cm3)
Half-Life = 44.639 Min
Fraction sorbed to airborne particulates (phi):
1E-006 (Junge-Pankow, Mackay avg)
1.21E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 28.24 L/kg (MCI method)
Log Koc: 1.451 (MCI method)
Koc : 34.43 L/kg (Kow method)
Log Koc: 1.537 (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 = 0.504 (BCF = 3.194 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.0306 days (HL = 0.0932 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.380 (BCF = 2.401)
Log BAF Arnot-Gobas method (upper trophic) = 0.380 (BAF = 2.401)
log Kow used: 1.27 (estimated)
Volatilization from Water:
Henry LC: 0.000737 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.956 hours
Half-Life from Model Lake : 111.7 hours (4.655 days)
Removal In Wastewater Treatment:
Total removal: 25.41 percent
Total biodegradation: 0.08 percent
Total sludge adsorption: 1.46 percent
Total to Air: 23.87 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.328 0.487 1000
Water 48.6 360 1000
Soil 51 720 1000
Sediment 0.146 3.24e+003 0
Persistence Time: 151 hr