SMILES : S(CSC)C
CHEM : Methane, bis(methylthio)-
CAS NUM: 001618-26-4
MOL FOR: C3 H8 S2
MOL WT : 108.22
------------------------------ EPI SUMMARY (v3.20) --------------------------
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) = 1.80
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 136.67 (Adapted Stein & Brown method)
Melting Pt (deg C): -57.32 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.4 (Mean VP of Antoine & Grain methods)
BP (exp database): 148 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3209
log Kow used: 1.80 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 8043.2 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 8.38E-006 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 1.952E-004 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.80 (KowWin est)
Log Kaw used: -3.465 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.265
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6960
Biowin2 (Non-Linear Model) : 0.8134
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9600 (weeks )
Biowin4 (Primary Survey Model) : 3.6916 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4404
Biowin6 (MITI Non-Linear Model): 0.4675
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7029
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.4952
BioHC Half-Life (days) : 3.1275
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 537 Pa (4.03 mm Hg)
Log Koa (Koawin est ): 5.265
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.58E-009
Octanol/air (Koa) model: 4.52E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.02E-007
Mackay model : 4.47E-007
Octanol/air (Koa) model: 3.61E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 62.3462 E-12 cm3/molecule-sec
Half-Life = 0.172 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.059 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi): 3.24E-007 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 80.77
Log Koc: 1.907
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 0.685 (BCF = 4.842)
log Kow used: 1.80 (estimated)
Volatilization from Water:
Henry LC: 8.38E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 112.1 hours (4.669 days)
Half-Life from Model Lake : 891.7 hours (37.15 days)
Removal In Wastewater Treatment:
Total removal: 2.56 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.00 percent
Total to Air: 0.47 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.528 4.12 1000
Water 34.5 360 1000
Soil 64.9 720 1000
Sediment 0.1 3.24e+003 0
Persistence Time: 388 hr