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CAS Num: 002051-04-9

SMILES : S(SCCC(C)C)CCC(C)C

CHEM : DISULFIDE, BIS(3-METHYLBUTYL)

MOL FOR: C10 H22 S2

MOL WT : 206.41

------------------------------ 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) = 5.66

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):

Boiling Pt (deg C): 252.48 (Adapted Stein & Brown method)

Melting Pt (deg C): 0.93 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.032 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 4.26 (Mean VP of Antoine & Grain methods)

BP (exp database): 247 deg C

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 0.6007

log Kow used: 5.66 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.89243 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 1.17E-002 atm-m3/mole (1.19E+003 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: 1.447E-002 atm-m3/mole (1.466E+003 Pa-m3/mole)

VP: 0.032 mm Hg (source: MPBPVP)

WS: 0.601 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 5.66 (KowWin est)

Log Kaw used: -0.320 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.980

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6493

Biowin2 (Non-Linear Model) : 0.5194

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7430 (weeks-months)

Biowin4 (Primary Survey Model) : 3.5499 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.1960

Biowin6 (MITI Non-Linear Model): 0.1374

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.2901

Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):

LOG BioHC Half-Life (days) : 1.0826

BioHC Half-Life (days) : 12.0951

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 4.13 Pa (0.031 mm Hg)

Log Koa (Koawin est ): 5.980

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 7.26E-007

Octanol/air (Koa) model: 2.34E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 2.62E-005

Mackay model : 5.81E-005

Octanol/air (Koa) model: 1.88E-005

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 251.1892 E-12 cm3/molecule-sec

Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.511 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

4.21E-005 (Junge-Pankow, Mackay avg)

1.88E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 3409 L/kg (MCI method)

Log Koc: 3.533 (MCI method)

Koc : 8.164E+004 L/kg (Kow method)

Log Koc: 4.912 (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 = 2.058 (BCF = 114.2 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.3664 days (HL = 2.325 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.936 (BCF = 863.7)

Log BAF Arnot-Gobas method (upper trophic) = 2.987 (BAF = 969.6)

log Kow used: 5.66 (estimated)

Volatilization from Water:

Henry LC: 0.0117 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.538 hours

Half-Life from Model Lake : 137.2 hours (5.719 days)

Removal In Wastewater Treatment:

Total removal: 93.01 percent

Total biodegradation: 0.58 percent

Total sludge adsorption: 79.41 percent

Total to Air: 13.03 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.239 1.02 1000

Water 18.2 900 1000

Soil 78.1 1.8e+003 1000

Sediment 3.48 8.1e+003 0

Persistence Time: 441 hr

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