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CAS Number: 69078-83-7
SMILES : S(SC(SC)C(C)CC)C
CHEM : DISULFIDE, METHYL 2-METHYL-1-(METHYLTHIO)BUTYL
MOL FOR: C7 H16 S3
MOL WT : 196.39
------------------------------ 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) = 3.78
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 250.14 (Adapted Stein & Brown method)
Melting Pt (deg C): 0.54 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.027 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 3.6 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 27.14
log Kow used: 3.78 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 27.59 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.02E-005 atm-m3/mole (4.07E+000 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: 2.571E-004 atm-m3/mole (2.605E+001 Pa-m3/mole)
VP: 0.027 mm Hg (source: MPBPVP)
WS: 27.1 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.78 (KowWin est)
Log Kaw used: -2.784 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.564
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6541
Biowin2 (Non-Linear Model) : 0.5548
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7652 (weeks )
Biowin4 (Primary Survey Model) : 3.5644 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0776
Biowin6 (MITI Non-Linear Model): 0.0554
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2121
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.9498
BioHC Half-Life (days) : 8.9085
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 3.52 Pa (0.0264 mm Hg)
Log Koa (Koawin est ): 6.564
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.52E-007
Octanol/air (Koa) model: 8.99E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.08E-005
Mackay model : 6.82E-005
Octanol/air (Koa) model: 7.2E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 378.4164 E-12 cm3/molecule-sec
Half-Life = 0.028 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 20.351 Min
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
4.95E-005 (Junge-Pankow, Mackay avg)
7.2E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1201 L/kg (MCI method)
Log Koc: 3.079 (MCI method)
Koc : 1907 L/kg (Kow method)
Log Koc: 3.280 (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 = 0.819 (BCF = 6.59 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2576 days (HL = 0.5526 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.232 (BCF = 170.4)
Log BAF Arnot-Gobas method (upper trophic) = 2.232 (BAF = 170.5)
log Kow used: 3.78 (estimated)
Volatilization from Water:
Henry LC: 4.02E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 21.84 hours
Half-Life from Model Lake : 355.8 hours (14.82 days)
Removal In Wastewater Treatment:
Total removal: 22.61 percent
Total biodegradation: 0.25 percent
Total sludge adsorption: 20.68 percent
Total to Air: 1.69 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0805 0.678 1000
Water 22.9 360 1000
Soil 76.1 720 1000
Sediment 0.948 3.24e+003 0
Persistence Time: 448 hr