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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