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CAS Num: 028588-73-0
SMILES : Cc1oc(C)cc1SSc2c(C)oc(C)c2
CHEM : Furan, 3,3'-dithiobis 2,5-dimethyl-
MOL FOR: C12 H14 O2 S2
MOL WT : 254.36
------------------------------ 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) = 5.24
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
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)
VP (Pa, 25 deg C) : 0.00367 (Modified Grain method)
Subcooled liquid VP: 0.000191 mm Hg (25 deg C, Mod-Grain method)
: 0.0255 Pa (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 v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.16E-005 atm-m3/mole (7.25E+000 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: 1.217E-005 atm-m3/mole (1.233E+000 Pa-m3/mole)
VP: 2.75E-005 mm Hg (source: MPBPVP)
WS: 0.756 mg/L (source: WSKOWWIN)
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-Pankow, Mackay avg)
0.00117 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3.468E+004 L/kg (MCI method)
Log Koc: 4.540 (MCI method)
Koc : 3.527E+004 L/kg (Kow method)
Log Koc: 4.547 (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 = 1.781 (BCF = 60.37 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3981 days (HL = 0.3998 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.213 (BCF = 163.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.214 (BAF = 163.7)
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: 14.67 hours
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 0.0278 0.603 1000
Water 10.6 900 1000
Soil 68.8 1.8e+003 1000
Sediment 20.6 8.1e+003 0
Persistence Time: 1.26e+003 hr