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CAS Number: 592-65-4
SMILES : S(CC(C)C)CC(C)C
CHEM : Propane, 1,1'-thiobis 2-methyl-
MOL FOR: C8 H18 S1
MOL WT : 146.29
------------------------------ 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) = 3.72
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 157.26 (Adapted Stein & Brown method)
Melting Pt (deg C): -55.34 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.49 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 199 (Mean VP of Antoine & Grain methods)
MP (exp database): -105.5 deg C
BP (exp database): 171 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 52.53
log Kow used: 3.72 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 79.253 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.30E-003 atm-m3/mole (4.36E+002 Pa-m3/mole)
Group Method: 1.20E-002 atm-m3/mole (1.21E+003 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 5.460E-003 atm-m3/mole (5.532E+002 Pa-m3/mole)
VP: 1.49 mm Hg (source: MPBPVP)
WS: 52.5 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.72 (KowWin est)
Log Kaw used: -0.755 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.475
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6779
Biowin2 (Non-Linear Model) : 0.7173
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8759 (weeks )
Biowin4 (Primary Survey Model) : 3.6367 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2761
Biowin6 (MITI Non-Linear Model): 0.2768
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2381
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.8834
BioHC Half-Life (days) : 7.6455
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 180 Pa (1.35 mm Hg)
Log Koa (Koawin est ): 4.475
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.67E-008
Octanol/air (Koa) model: 7.33E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 6.02E-007
Mackay model : 1.33E-006
Octanol/air (Koa) model: 5.86E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 25.0631 E-12 cm3/molecule-sec
Half-Life = 0.427 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.121 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
9.68E-007 (Junge-Pankow, Mackay avg)
5.86E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 563.2 L/kg (MCI method)
Log Koc: 2.751 (MCI method)
Koc : 1691 L/kg (Kow method)
Log Koc: 3.228 (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 = 2.121 (BCF = 132 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1230 days (HL = 0.7534 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.304 (BCF = 201.6)
Log BAF Arnot-Gobas method (upper trophic) = 2.304 (BAF = 201.6)
log Kow used: 3.72 (estimated)
Volatilization from Water:
Henry LC: 0.012 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.293 hours
Half-Life from Model Lake : 115.5 hours (4.814 days)
Removal In Wastewater Treatment:
Total removal: 84.13 percent
Total biodegradation: 0.08 percent
Total sludge adsorption: 12.11 percent
Total to Air: 71.94 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 6.52 10.2 1000
Water 42.3 360 1000
Soil 50.3 720 1000
Sediment 0.917 3.24e+003 0
Persistence Time: 147 hr