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CAS Number: 1191-67-9
SMILES : SCCCCCCCCCCS
CHEM :
MOL FOR: C10 H22 S2
MOL WT : 206.41
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 5.14
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 291.63 (Adapted Stein & Brown method)
Melting Pt (deg C): 29.42 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00278 (Modified Grain method)
VP (Pa, 25 deg C) : 0.37 (Modified Grain method)
Subcooled liquid VP: 0.00304 mm Hg (25 deg C, Mod-Grain method)
: 0.405 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.655
log Kow used: 5.14 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.26264 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Thiols and Mercaptans
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.19E-003 atm-m3/mole (1.20E+002 Pa-m3/mole)
Group Method: 3.22E-004 atm-m3/mole (3.27E+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: 4.562E-004 atm-m3/mole (4.623E+001 Pa-m3/mole)
VP: 0.00278 mm Hg (source: MPBPVP)
WS: 1.66 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.14 (KowWin est)
Log Kaw used: -1.313 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.453
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6493
Biowin2 (Non-Linear Model) : 0.5194
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7430 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5499 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5922
Biowin6 (MITI Non-Linear Model): 0.7031
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.0960
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.405 Pa (0.00304 mm Hg)
Log Koa (Koawin est ): 6.453
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.4E-006
Octanol/air (Koa) model: 6.97E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000267
Mackay model : 0.000592
Octanol/air (Koa) model: 5.57E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 94.2260 E-12 cm3/molecule-sec
Half-Life = 0.114 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.362 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00043 (Junge-Pankow, Mackay avg)
5.57E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4818 L/kg (MCI method)
Log Koc: 3.683 (MCI method)
Koc : 2.888E+004 L/kg (Kow method)
Log Koc: 4.461 (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 = 1.684 (BCF = 48.3 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2448 days (HL = 0.5691 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.365 (BCF = 231.8)
Log BAF Arnot-Gobas method (upper trophic) = 2.366 (BAF = 232.3)
log Kow used: 5.14 (estimated)
Volatilization from Water:
Henry LC: 0.000322 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 4.078 hours
Half-Life from Model Lake : 165 hours (6.873 days)
Removal In Wastewater Treatment:
Total removal: 82.35 percent
Total biodegradation: 0.68 percent
Total sludge adsorption: 79.79 percent
Total to Air: 1.88 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.191 2.72 1000
Water 10.8 900 1000
Soil 86 1.8e+003 1000
Sediment 2.98 8.1e+003 0
Persistence Time: 971 hr