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CAS Num: 000629-45-8
SMILES : S(SCCCC)CCCC
CHEM : Disulfide, dibutyl
MOL FOR: C8 H18 S2
MOL WT : 178.35
------------------------------ 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) = 4.82
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 238.40 (Adapted Stein & Brown method)
Melting Pt (deg C): 0.55 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0504 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 6.72 (Mean VP of Antoine & Grain methods)
BP (exp database): 117 @ 20 mm Hg deg C
VP (exp database): 6.32E-02 mm Hg (8.43E+000 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 4.292
log Kow used: 4.82 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.256 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.64E-003 atm-m3/mole (6.73E+002 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: 2.756E-003 atm-m3/mole (2.792E+002 Pa-m3/mole)
VP: 0.0504 mm Hg (source: MPBPVP)
WS: 4.29 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.82 (KowWin est)
Log Kaw used: -0.566 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.386
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8795
Biowin2 (Non-Linear Model) : 0.9847
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.4017 (days-weeks )
Biowin4 (Primary Survey Model) : 4.1286 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4789
Biowin6 (MITI Non-Linear Model): 0.4982
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1974
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.8272
BioHC Half-Life (days) : 6.7175
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 8.43 Pa (0.0632 mm Hg)
Log Koa (Koawin est ): 5.386
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.56E-007
Octanol/air (Koa) model: 5.97E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.29E-005
Mackay model : 2.85E-005
Octanol/air (Koa) model: 4.78E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 248.3799 E-12 cm3/molecule-sec
Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.517 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
2.07E-005 (Junge-Pankow, Mackay avg)
4.78E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1451 L/kg (MCI method)
Log Koc: 3.162 (MCI method)
Koc : 1.524E+004 L/kg (Kow method)
Log Koc: 4.183 (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 = 1.507 (BCF = 32.12 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.1905 days (HL = 1.551 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.769 (BCF = 587.4)
Log BAF Arnot-Gobas method (upper trophic) = 2.773 (BAF = 592.2)
log Kow used: 4.82 (estimated)
Volatilization from Water:
Henry LC: 0.00664 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.481 hours
Half-Life from Model Lake : 128.1 hours (5.339 days)
Removal In Wastewater Treatment:
Total removal: 86.15 percent
Total biodegradation: 0.37 percent
Total sludge adsorption: 56.38 percent
Total to Air: 29.40 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.435 1.03 1000
Water 26.3 208 1000
Soil 72.4 416 1000
Sediment 0.867 1.87e+003 0
Persistence Time: 188 hr