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CAS Number: 72437-56-0
SMILES : CC(C)CCSSC
CHEM : 3-methyl-1-methyldisulfanylbutane
MOL FOR: C6 H14 S2
MOL WT : 150.30
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 3.76
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 188.26 (Adapted Stein & Brown method)
Melting Pt (deg C): -32.86 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.645 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 86 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 46.15
log Kow used: 3.76 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 54.53 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.77E-003 atm-m3/mole (3.82E+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: 2.764E-003 atm-m3/mole (2.801E+002 Pa-m3/mole)
VP: 0.645 mm Hg (source: MPBPVP)
WS: 46.1 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.76 (KowWin est)
Log Kaw used: -0.812 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.572
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6760
Biowin2 (Non-Linear Model) : 0.7057
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8670 (weeks )
Biowin4 (Primary Survey Model) : 3.6309 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3144
Biowin6 (MITI Non-Linear Model): 0.2698
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4835
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.7557
BioHC Half-Life (days) : 5.6978
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 78.3 Pa (0.587 mm Hg)
Log Koa (Koawin est ): 4.572
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.83E-008
Octanol/air (Koa) model: 9.16E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.38E-006
Mackay model : 3.07E-006
Octanol/air (Koa) model: 7.33E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 239.1554 E-12 cm3/molecule-sec
Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.537 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
2.23E-006 (Junge-Pankow, Mackay avg)
7.33E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 367.4 L/kg (MCI method)
Log Koc: 2.565 (MCI method)
Koc : 1832 L/kg (Kow method)
Log Koc: 3.263 (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 = 0.810 (BCF = 6.46 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1731 days (HL = 0.6712 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.287 (BCF = 193.7)
Log BAF Arnot-Gobas method (upper trophic) = 2.287 (BAF = 193.7)
log Kow used: 3.76 (estimated)
Volatilization from Water:
Henry LC: 0.00377 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.441 hours
Half-Life from Model Lake : 118.5 hours (4.938 days)
Removal In Wastewater Treatment:
Total removal: 65.44 percent
Total biodegradation: 0.13 percent
Total sludge adsorption: 15.11 percent
Total to Air: 50.19 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.555 1.07 1000
Water 33.5 360 1000
Soil 65.4 720 1000
Sediment 0.513 3.24e+003 0
Persistence Time: 190 hr