SMILES : S(CCC)CCC
CHEM : Propane, 1,1 -thiobis-
CAS NUM: 000111-47-7
MOL FOR: C6 H14 S1
MOL WT : 118.24
------------------------------ 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) = 2.88
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 139.69 (Adapted Stein & Brown method)
Melting Pt (deg C): -56.74 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.57 (Mean VP of Antoine & Grain methods)
MP (exp database): -102.5 deg C
BP (exp database): 142.9 deg C
VP (exp database): 6.45E+00 mm Hg at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 351.1
log Kow used: 2.88 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 270.46 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 2.44E-003 atm-m3/mole
Group Method: 4.15E-003 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 2.468E-003 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.88 (KowWin est)
Log Kaw used: -1.001 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.881
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6913
Biowin2 (Non-Linear Model) : 0.7908
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9379 (weeks )
Biowin4 (Primary Survey Model) : 3.6771 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5589
Biowin6 (MITI Non-Linear Model): 0.7046
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7809
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.6280
BioHC Half-Life (days) : 4.2462
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 860 Pa (6.45 mm Hg)
Log Koa (Koawin est ): 3.881
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.49E-009
Octanol/air (Koa) model: 1.87E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.26E-007
Mackay model : 2.79E-007
Octanol/air (Koa) model: 1.49E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 22.2538 E-12 cm3/molecule-sec
Half-Life = 0.481 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.768 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi): 2.03E-007 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 274.7
Log Koc: 2.439
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 = 1.520 (BCF = 33.14)
log Kow used: 2.88 (estimated)
Volatilization from Water:
Henry LC: 0.00415 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 3.407 hours
Half-Life from Model Lake : 105 hours (4.373 days)
Removal In Wastewater Treatment:
Total removal: 63.19 percent
Total biodegradation: 0.06 percent
Total sludge adsorption: 3.01 percent
Total to Air: 60.12 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 6.15 12.8 1000
Water 35.2 360 1000
Soil 58.1 720 1000
Sediment 0.472 3.24e+003 0
Persistence Time: 181 hr