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CAS Num: 001191-62-4
SMILES : SCCCCCCCCS
CHEM :
MOL FOR: C8 H18 S2
MOL WT : 178.35
------------------------------ EPI SUMMARY (v4.00) --------------------------
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) = 4.16
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 259.44 (Adapted Stein & Brown method)
Melting Pt (deg C): 8.75 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00975 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 1.3 (Mean VP of Antoine & Grain methods)
BP (exp database): 269-270 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 15.79
log Kow used: 4.16 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.6913 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Thiols and Mercaptans
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.74E-004 atm-m3/mole (6.83E+001 Pa-m3/mole)
Group Method: 1.62E-004 atm-m3/mole (1.64E+001 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: 1.449E-004 atm-m3/mole (1.468E+001 Pa-m3/mole)
VP: 0.00975 mm Hg (source: MPBPVP)
WS: 15.8 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.16 (KowWin est)
Log Kaw used: -1.560 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.720
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6626
Biowin2 (Non-Linear Model) : 0.6168
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8050 (weeks )
Biowin4 (Primary Survey Model) : 3.5904 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5769
Biowin6 (MITI Non-Linear Model): 0.6927
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.0440
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 1.33 Pa (0.00996 mm Hg)
Log Koa (Koawin est ): 5.720
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.26E-006
Octanol/air (Koa) model: 1.29E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 8.16E-005
Mackay model : 0.000181
Octanol/air (Koa) model: 1.03E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 91.3999 E-12 cm3/molecule-sec
Half-Life = 0.117 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.404 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000131 (Junge-Pankow, Mackay avg)
1.03E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1451 L/kg (MCI method)
Log Koc: 3.162 (MCI method)
Koc : 4074 L/kg (Kow method)
Log Koc: 3.610 (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 = 1.036 (BCF = 10.86 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5231 days (HL = 0.2998 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.071 (BCF = 117.8)
Log BAF Arnot-Gobas method (upper trophic) = 2.071 (BAF = 117.8)
log Kow used: 4.16 (estimated)
Volatilization from Water:
Henry LC: 0.000162 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 6.189 hours
Half-Life from Model Lake : 179.5 hours (7.479 days)
Removal In Wastewater Treatment:
Total removal: 41.44 percent
Total biodegradation: 0.36 percent
Total sludge adsorption: 36.52 percent
Total to Air: 4.56 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.386 2.81 1000
Water 20 360 1000
Soil 78.7 720 1000
Sediment 0.979 3.24e+003 0
Persistence Time: 428 hr