SMILES : Cc1oc(C)cc1SSc2c(C)oc(C)c2
CHEM : Furan, 3,3'-dithiobis 2,5-dimethyl-
CAS NUM: 028588-73-0
MOL FOR: C12 H14 O2 S2
MOL WT : 254.36
------------------------------ 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) = 5.24
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 343.19 (Adapted Stein & Brown method)
Melting Pt (deg C): 110.60 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.75E-005 (Modified Grain method)
Subcooled liquid VP: 0.000191 mm Hg (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.7564
log Kow used: 5.24 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.1709 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 7.16E-005 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 1.217E-005 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.24 (KowWin est)
Log Kaw used: -2.534 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.774
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8451
Biowin2 (Non-Linear Model) : 0.8462
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3377 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2066 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1377
Biowin6 (MITI Non-Linear Model): 0.0339
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.8419
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): 0.0255 Pa (0.000191 mm Hg)
Log Koa (Koawin est ): 7.774
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000118
Octanol/air (Koa) model: 1.46E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00424
Mackay model : 0.00934
Octanol/air (Koa) model: 0.00117
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 425.5440 E-12 cm3/molecule-sec
Half-Life = 0.025 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 18.097 Min
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi): 0.00679 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 4.39E+004
Log Koc: 4.642
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 = 3.331 (BCF = 2144)
log Kow used: 5.24 (estimated)
Volatilization from Water:
Henry LC: 7.16E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 24.22 hours (1.009 days)
Half-Life from Model Lake : 293.8 hours (12.24 days)
Removal In Wastewater Treatment:
Total removal: 84.11 percent
Total biodegradation: 0.71 percent
Total sludge adsorption: 82.99 percent
Total to Air: 0.40 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0234 0.603 1000
Water 8.51 900 1000
Soil 59.1 1.8e+003 1000
Sediment 32.4 8.1e+003 0
Persistence Time: 1.46e+003 hr