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CAS Num: 000352-93-2
SMILES : S(CC)CC
CHEM : Ethane, 1,1 -thiobis-
MOL FOR: C4 H10 S1
MOL WT : 90.18
------------------------------ 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) = 1.90
Log Kow (Exper. database match) = 1.95
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 92.92 (Adapted Stein & Brown method)
Melting Pt (deg C): -81.66 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 52.5 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 7E+003 (Mean VP of Antoine & Grain methods)
MP (exp database): -103.9 deg C
BP (exp database): 92.1 deg C
VP (exp database): 6.02E+01 mm Hg (8.03E+003 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2687
log Kow used: 1.95 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 3130 mg/L (20 deg C)
Exper. Ref: VALVANI,SC ET AL. (1981)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2446.3 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.38E-003 atm-m3/mole (1.40E+002 Pa-m3/mole)
Group Method: 2.08E-003 atm-m3/mole (2.11E+002 Pa-m3/mole)
Exper Database: 1.68E-03 atm-m3/mole (1.70E+002 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: 2.318E-003 atm-m3/mole (2.349E+002 Pa-m3/mole)
VP: 52.5 mm Hg (source: MPBPVP)
WS: 2.69E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.95 (exp database)
Log Kaw used: -1.163 (exp database)
Log Koa (KOAWIN v1.10 estimate): 3.113
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7046
Biowin2 (Non-Linear Model) : 0.8492
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9999 (weeks )
Biowin4 (Primary Survey Model) : 3.7176 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5435
Biowin6 (MITI Non-Linear Model): 0.6942
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7289
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.4952
BioHC Half-Life (days) : 3.1275
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 8.03E+003 Pa (60.2 mm Hg)
Log Koa (Koawin est ): 3.113
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.74E-010
Octanol/air (Koa) model: 3.18E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.35E-008
Mackay model : 2.99E-008
Octanol/air (Koa) model: 2.55E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 16.6050 E-12 cm3/molecule-sec
Half-Life = 0.644 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 7.730 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
2.17E-008 (Junge-Pankow, Mackay avg)
2.55E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 72.17 L/kg (MCI method)
Log Koc: 1.858 (MCI method)
Koc : 49.2 L/kg (Kow method)
Log Koc: 1.692 (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 = 0.954 (BCF = 8.987 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6304 days (HL = 0.2342 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.946 (BCF = 8.823)
Log BAF Arnot-Gobas method (upper trophic) = 0.946 (BAF = 8.823)
log Kow used: 1.95 (expkow database)
Volatilization from Water:
Henry LC: 0.00168 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 1.3 hours
Half-Life from Model Lake : 93.81 hours (3.909 days)
Removal In Wastewater Treatment:
Total removal: 41.68 percent
Total biodegradation: 0.06 percent
Total sludge adsorption: 1.44 percent
Total to Air: 40.18 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 9.23 17.1 1000
Water 42.8 360 1000
Soil 47.7 720 1000
Sediment 0.204 3.24e+003 0
Persistence Time: 157 hr