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CAS Number: 6294-31-1
SMILES : S(CCCCCC)CCCCCC
CHEM : Hexane, 1,1'-thiobis-
MOL FOR: C12 H26 S1
MOL WT : 202.40
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 5.83
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 258.32 (Adapted Stein & Brown method)
Melting Pt (deg C): 11.71 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0782 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 10.4 (Mean VP of Antoine & Grain methods)
BP (exp database): 230 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.4465
log Kow used: 5.83 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.27761 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.34E-002 atm-m3/mole (1.35E+003 Pa-m3/mole)
Group Method: 3.30E-002 atm-m3/mole (3.34E+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: 4.664E-002 atm-m3/mole (4.726E+003 Pa-m3/mole)
VP: 0.0782 mm Hg (source: MPBPVP)
WS: 0.447 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.83 (KowWin est)
Log Kaw used: -0.261 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.091
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8680
Biowin2 (Non-Linear Model) : 0.9786
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.3486 (days-weeks )
Biowin4 (Primary Survey Model) : 4.0939 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6050
Biowin6 (MITI Non-Linear Model): 0.7343
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3014
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 1.0264
BioHC Half-Life (days) : 10.6270
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 9.83 Pa (0.0737 mm Hg)
Log Koa (Koawin est ): 6.091
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.05E-007
Octanol/air (Koa) model: 3.03E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.1E-005
Mackay model : 2.44E-005
Octanol/air (Koa) model: 2.42E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 30.7321 E-12 cm3/molecule-sec
Half-Life = 0.348 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.176 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
1.77E-005 (Junge-Pankow, Mackay avg)
2.42E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 8781 L/kg (MCI method)
Log Koc: 3.944 (MCI method)
Koc : 1.147E+005 L/kg (Kow method)
Log Koc: 5.059 (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 v3.00):
Log BCF from regression-based method = 2.139 (BCF = 137.8 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.5361 days (HL = 3.436 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.081 (BCF = 1206)
Log BAF Arnot-Gobas method (upper trophic) = 3.222 (BAF = 1667)
log Kow used: 5.83 (estimated)
Volatilization from Water:
Henry LC: 0.033 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.477 hours
Half-Life from Model Lake : 135.4 hours (5.642 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 95.27 percent
Total biodegradation: 0.49 percent
Total sludge adsorption: 75.47 percent
Total to Air: 19.31 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.81 8.35 1000
Water 23.7 208 1000
Soil 69.7 416 1000
Sediment 3.81 1.87e+003 0
Persistence Time: 208 hr