SMILES : o1cccc1CSSCc2ccco2
CHEM : Furan, 2,2 -[dithiobis(methylene)]bis-
CAS NUM: 004437-20-1
MOL FOR: C10 H10 O2 S2
MOL WT : 226.31
------------------------------ 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) = 4.03
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 317.94 (Adapted Stein & Brown method)
Melting Pt (deg C): 90.79 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000749 (Modified Grain method)
MP (exp database): 10 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 11.56
log Kow used: 4.03 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 11.096 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 7.87E-006 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 1.929E-005 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.03 (KowWin est)
Log Kaw used: -3.492 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.522
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6398
Biowin2 (Non-Linear Model) : 0.4490
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6991 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5212 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.0232
Biowin6 (MITI Non-Linear Model): 0.0283
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2488
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): 0.0999 Pa (0.000749 mm Hg)
Log Koa (Koawin est ): 7.522
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3E-005
Octanol/air (Koa) model: 8.17E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00108
Mackay model : 0.0024
Octanol/air (Koa) model: 0.000653
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 439.5704 E-12 cm3/molecule-sec
Half-Life = 0.024 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 17.520 Min
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi): 0.00174 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 2.083E+004
Log Koc: 4.319
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 = 2.402 (BCF = 252.2)
log Kow used: 4.03 (estimated)
Volatilization from Water:
Henry LC: 7.87E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 172.3 hours (7.178 days)
Half-Life from Model Lake : 1364 hours (56.82 days)
Removal In Wastewater Treatment:
Total removal: 31.70 percent
Total biodegradation: 0.33 percent
Total sludge adsorption: 31.07 percent
Total to Air: 0.30 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0268 0.584 1000
Water 16.5 900 1000
Soil 79.3 1.8e+003 1000
Sediment 4.18 8.1e+003 0
Persistence Time: 1.08e+003 hr