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CAS Num: 000110-81-6
SMILES : S(SCC)CC
CHEM : Disulfide, diethyl
MOL FOR: C4 H10 S2
MOL WT : 122.24
------------------------------ 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) = 2.86
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 158.83 (Adapted Stein & Brown method)
Melting Pt (deg C): -45.22 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.31 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 442 (Mean VP of Antoine & Grain methods)
MP (exp database): -101.5 deg C
BP (exp database): 154.1 deg C
VP (exp database): 4.28E+00 mm Hg (5.71E+002 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 358.7
log Kow used: 2.86 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 300 mg/L (25 deg C)
Exper. Ref: derived from experimental HLC data
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 313.84 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.14E-003 atm-m3/mole (2.17E+002 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 2.15E-03 atm-m3/mole (2.18E+002 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: 1.484E-003 atm-m3/mole (1.504E+002 Pa-m3/mole)
VP: 3.31 mm Hg (source: MPBPVP)
WS: 359 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.86 (KowWin est)
Log Kaw used: -1.056 (exp database)
Log Koa (KOAWIN v1.10 estimate): 3.916
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6893
Biowin2 (Non-Linear Model) : 0.7812
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9290 (weeks )
Biowin4 (Primary Survey Model) : 3.6714 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4481
Biowin6 (MITI Non-Linear Model): 0.4736
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7289
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.5616
BioHC Half-Life (days) : 3.6442
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 571 Pa (4.28 mm Hg)
Log Koa (Koawin est ): 3.916
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.26E-009
Octanol/air (Koa) model: 2.02E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.9E-007
Mackay model : 4.21E-007
Octanol/air (Koa) model: 1.62E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 239.9050 E-12 cm3/molecule-sec
Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.535 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
3.05E-007 (Junge-Pankow, Mackay avg)
1.62E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 131.5 L/kg (MCI method)
Log Koc: 2.119 (MCI method)
Koc : 303.2 L/kg (Kow method)
Log Koc: 2.482 (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 = 0.211 (BCF = 1.624 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4343 days (HL = 0.3678 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.700 (BCF = 50.13)
Log BAF Arnot-Gobas method (upper trophic) = 1.700 (BAF = 50.13)
log Kow used: 2.86 (estimated)
Volatilization from Water:
Henry LC: 0.00215 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 1.429 hours
Half-Life from Model Lake : 108.3 hours (4.512 days)
Removal In Wastewater Treatment:
Total removal: 48.23 percent
Total biodegradation: 0.07 percent
Total sludge adsorption: 3.33 percent
Total to Air: 44.83 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.679 1.07 1000
Water 40.9 360 1000
Soil 58.1 720 1000
Sediment 0.288 3.24e+003 0
Persistence Time: 161 hr