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CAS Number: 1518-72-5
SMILES : CC(C)(C)SSC(C)(C)C
CHEM : Di-tert-butyl disulfide
MOL FOR: C8 H18 S2
MOL WT : 178.35
------------------------------ 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) = 4.60
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 200.45 (Adapted Stein & Brown method)
Melting Pt (deg C): -8.11 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.353 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 47 (Mean VP of Antoine & Grain methods)
MP (exp database): -5 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 6.644
log Kow used: 4.60 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 19.724 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: 1.247E-002 atm-m3/mole (1.263E+003 Pa-m3/mole)
VP: 0.353 mm Hg (source: MPBPVP)
WS: 6.64 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.60 (KowWin est)
Log Kaw used: -0.566 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.166
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2948
Biowin2 (Non-Linear Model) : 0.0488
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3808 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2835 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3192
Biowin6 (MITI Non-Linear Model): 0.1533
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3098
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 1.3903
BioHC Half-Life (days) : 24.5643
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 43.1 Pa (0.323 mm Hg)
Log Koa (Koawin est ): 5.166
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.97E-008
Octanol/air (Koa) model: 3.6E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.52E-006
Mackay model : 5.57E-006
Octanol/air (Koa) model: 2.88E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 226.0037 E-12 cm3/molecule-sec
Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.568 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
4.04E-006 (Junge-Pankow, Mackay avg)
2.88E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 620.8 L/kg (MCI method)
Log Koc: 2.793 (MCI method)
Koc : 9816 L/kg (Kow method)
Log Koc: 3.992 (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 = 1.360 (BCF = 22.92 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.2924 days (HL = 1.961 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.832 (BCF = 679.4)
Log BAF Arnot-Gobas method (upper trophic) = 2.836 (BAF = 684.7)
log Kow used: 4.60 (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: 83.80 percent
Total biodegradation: 0.30 percent
Total sludge adsorption: 46.62 percent
Total to Air: 36.88 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.73 6.26 1000
Water 33.1 900 1000
Soil 63 1.8e+003 1000
Sediment 1.13 8.1e+003 0
Persistence Time: 243 hr