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CAS Number: 5244-34-8
SMILES : OCCSCCSCCO
CHEM : Ethanol, 2,2 -[1,2-ethanediylbis(thio)]bis-
MOL FOR: C6 H14 O2 S2
MOL WT : 182.30
------------------------------ EPI SUMMARY (v4.10) --------------------------
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 v1.68 estimate) = -0.04
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 324.05 (Adapted Stein & Brown method)
Melting Pt (deg C): 75.11 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.91E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000654 (Modified Grain method)
Subcooled liquid VP: 1.46E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00195 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 5.853e+004
log Kow used: -0.04 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.9581e+005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.62E-011 atm-m3/mole (2.66E-006 Pa-m3/mole)
Group Method: 1.34E-015 atm-m3/mole (1.36E-010 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 2.012E-011 atm-m3/mole (2.039E-006 Pa-m3/mole)
VP: 4.91E-006 mm Hg (source: MPBPVP)
WS: 5.85E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.04 (KowWin est)
Log Kaw used: -8.970 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.930
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9782
Biowin2 (Non-Linear Model) : 0.9344
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1163 (weeks )
Biowin4 (Primary Survey Model) : 3.8436 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7886
Biowin6 (MITI Non-Linear Model): 0.8639
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.2576
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.00195 Pa (1.46E-005 mm Hg)
Log Koa (Koawin est ): 8.930
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00154
Octanol/air (Koa) model: 0.000209
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0527
Mackay model : 0.11
Octanol/air (Koa) model: 0.0164
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 47.5649 E-12 cm3/molecule-sec
Half-Life = 0.225 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.698 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.0812 (Junge-Pankow, Mackay avg)
0.0164 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10 L/kg (MCI method)
Log Koc: 1.000 (MCI method)
Koc : 1.203 L/kg (Kow method)
Log Koc: 0.080 (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 v3.01):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.9961 days (HL = 0.01009 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.036 (BCF = 0.9206)
Log BAF Arnot-Gobas method (upper trophic) = -0.036 (BAF = 0.9206)
log Kow used: -0.04 (estimated)
Volatilization from Water:
Henry LC: 2.62E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.017E+007 hours (1.257E+006 days)
Half-Life from Model Lake : 3.292E+008 hours (1.371E+007 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.00059 5.4 1000
Water 30.6 360 1000
Soil 69.4 720 1000
Sediment 0.0688 3.24e+003 0
Persistence Time: 640 hr