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CAS Num: 028588-76-3
SMILES : Cc2c(cco2)SSSSc1c(occ1)C
CHEM : Furan, 3,3 -tetrathiobis[2-methyl-
MOL FOR: C10 H10 O2 S4
MOL WT : 290.43
------------------------------ 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) = 4.14
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 386.58 (Adapted Stein & Brown method)
Melting Pt (deg C): 134.91 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.38E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000184 (Modified Grain method)
Subcooled liquid VP: 1.76E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00234 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 4.06
log Kow used: 4.14 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 9.5127 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.40E-004 atm-m3/mole (1.42E+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: 1.299E-007 atm-m3/mole (1.316E-002 Pa-m3/mole)
VP: 1.38E-006 mm Hg (source: MPBPVP)
WS: 4.06 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.14 (KowWin est)
Log Kaw used: -2.242 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.382
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7186
Biowin2 (Non-Linear Model) : 0.5097
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4077 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2917 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.0361
Biowin6 (MITI Non-Linear Model): 0.0085
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2892
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): 0.00235 Pa (1.76E-005 mm Hg)
Log Koa (Koawin est ): 6.382
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00128
Octanol/air (Koa) model: 5.92E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0441
Mackay model : 0.0928
Octanol/air (Koa) model: 4.73E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 650.2720 E-12 cm3/molecule-sec
Half-Life = 0.016 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 11.843 Min
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.0685 (Junge-Pankow, Mackay avg)
4.73E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4.475E+004 L/kg (MCI method)
Log Koc: 4.651 (MCI method)
Koc : 3915 L/kg (Kow method)
Log Koc: 3.593 (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 = 1.059 (BCF = 11.45 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4761 days (HL = 0.3341 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.112 (BCF = 129.6)
Log BAF Arnot-Gobas method (upper trophic) = 2.112 (BAF = 129.6)
log Kow used: 4.14 (estimated)
Volatilization from Water:
Henry LC: 0.00014 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 8.866 hours
Half-Life from Model Lake : 239.6 hours (9.984 days)
Removal In Wastewater Treatment:
Total removal: 40.08 percent
Total biodegradation: 0.36 percent
Total sludge adsorption: 35.63 percent
Total to Air: 4.09 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0193 0.395 1000
Water 9.11 900 1000
Soil 68.1 1.8e+003 1000
Sediment 22.7 8.1e+003 0
Persistence Time: 1.27e+003 hr