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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

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