SMILES : S(C(C)C)C(C)C
CHEM : Propane, 2,2 -thiobis-
CAS NUM: 000625-80-9
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) = 2.74
Log Kow (Exper. database match) = 2.84
Exper. Ref: Hansch,C et al. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 111.93 (Adapted Stein & Brown method)
Melting Pt (deg C): -79.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 15.6 (Mean VP of Antoine & Grain methods)
MP (exp database): -78.1 deg C
BP (exp database): 120.1 deg C
VP (exp database): 1.92E+01 mm Hg at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 382.5
log Kow used: 2.84 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 759.61 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: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 6.345E-003 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.84 (exp database)
Log Kaw used: -1.001 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.841
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) : 0.2607
Biowin6 (MITI Non-Linear Model): 0.2671
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1861
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.7506
BioHC Half-Life (days) : 5.6313
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 2.56E+003 Pa (19.2 mm Hg)
Log Koa (Koawin est ): 3.841
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.17E-009
Octanol/air (Koa) model: 1.7E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.23E-008
Mackay model : 9.37E-008
Octanol/air (Koa) model: 1.36E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 32.6331 E-12 cm3/molecule-sec
Half-Life = 0.328 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.933 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi): 6.8E-008 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 193
Log Koc: 2.286
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 = 1.487 (BCF = 30.68)
log Kow used: 2.84 (expkow database)
Volatilization from Water:
Henry LC: 0.00244 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.569 hours
Half-Life from Model Lake : 106.1 hours (4.422 days)
Removal In Wastewater Treatment:
Total removal: 51.07 percent
Total biodegradation: 0.07 percent
Total sludge adsorption: 3.15 percent
Total to Air: 47.85 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 3.25 7.87 1000
Water 30.8 360 1000
Soil 65.6 720 1000
Sediment 0.383 3.24e+003 0
Persistence Time: 212 hr