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CAS Number: 72437-53-7
SMILES : CCCCSSC(C)C
CHEM :
MOL FOR: C7 H16 S2
MOL WT : 164.33
------------------------------ 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) = 4.26
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 208.25 (Adapted Stein & Brown method)
Melting Pt (deg C): -21.39 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.238 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 31.8 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 15.18
log Kow used: 4.26 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 17.313 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.00E-003 atm-m3/mole (5.07E+002 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 3.390E-003 atm-m3/mole (3.435E+002 Pa-m3/mole)
VP: 0.238 mm Hg (source: MPBPVP)
WS: 15.2 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.26 (KowWin est)
Log Kaw used: -0.689 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.949
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7777
Biowin2 (Non-Linear Model) : 0.9255
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1344 (weeks )
Biowin4 (Primary Survey Model) : 3.8797 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3221
Biowin6 (MITI Non-Linear Model): 0.2746
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1918
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.8221
BioHC Half-Life (days) : 6.6390
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 29.2 Pa (0.219 mm Hg)
Log Koa (Koawin est ): 4.949
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.03E-007
Octanol/air (Koa) model: 2.18E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.71E-006
Mackay model : 8.22E-006
Octanol/air (Koa) model: 1.75E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 252.1565 E-12 cm3/molecule-sec
Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.509 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
5.97E-006 (Junge-Pankow, Mackay avg)
1.75E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 669.5 L/kg (MCI method)
Log Koc: 2.826 (MCI method)
Koc : 4976 L/kg (Kow method)
Log Koc: 3.697 (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 = 1.134 (BCF = 13.62 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0001 days (HL = 1 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.537 (BCF = 344.6)
Log BAF Arnot-Gobas method (upper trophic) = 2.538 (BAF = 344.9)
log Kow used: 4.26 (estimated)
Volatilization from Water:
Henry LC: 0.005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.458 hours
Half-Life from Model Lake : 123.4 hours (5.142 days)
Removal In Wastewater Treatment:
Total removal: 76.25 percent
Total biodegradation: 0.23 percent
Total sludge adsorption: 32.43 percent
Total to Air: 43.59 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.45 1.02 1000
Water 29.3 360 1000
Soil 69.5 720 1000
Sediment 0.734 3.24e+003 0
Persistence Time: 216 hr