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CAS Num: 040790-04-3
SMILES : O=C(CCSCCC(=O)C)C
CHEM : 2-Butanone, 4,4 -thiobis-
MOL FOR: C8 H14 O2 S1
MOL WT : 174.26
------------------------------ 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) = -0.23
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 256.72 (Adapted Stein & Brown method)
Melting Pt (deg C): 38.63 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0142 (Modified Grain method)
VP (Pa, 25 deg C) : 1.89 (Modified Grain method)
Subcooled liquid VP: 0.0188 mm Hg (25 deg C, Mod-Grain method)
: 2.51 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 9.293e+004
log Kow used: -0.23 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 51745 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.27E-010 atm-m3/mole (6.35E-005 Pa-m3/mole)
Group Method: 3.62E-011 atm-m3/mole (3.67E-006 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: 3.504E-008 atm-m3/mole (3.550E-003 Pa-m3/mole)
VP: 0.0142 mm Hg (source: MPBPVP)
WS: 9.29E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.23 (KowWin est)
Log Kaw used: -7.591 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.361
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6782
Biowin2 (Non-Linear Model) : 0.4081
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7691 (weeks )
Biowin4 (Primary Survey Model) : 3.5519 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6277
Biowin6 (MITI Non-Linear Model): 0.7148
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0029
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): 2.51 Pa (0.0188 mm Hg)
Log Koa (Koawin est ): 7.361
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.2E-006
Octanol/air (Koa) model: 5.64E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.32E-005
Mackay model : 9.57E-005
Octanol/air (Koa) model: 0.000451
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 60.4518 E-12 cm3/molecule-sec
Half-Life = 0.177 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.123 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
6.95E-005 (Junge-Pankow, Mackay avg)
0.000451 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10.32 L/kg (MCI method)
Log Koc: 1.014 (MCI method)
Koc : 15.46 L/kg (Kow method)
Log Koc: 1.189 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.8289 days (HL = 0.01483 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.038 (BCF = 0.9162)
Log BAF Arnot-Gobas method (upper trophic) = -0.038 (BAF = 0.9162)
log Kow used: -0.23 (estimated)
Volatilization from Water:
Henry LC: 3.62E-011 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.135E+007 hours (8.896E+005 days)
Half-Life from Model Lake : 2.329E+008 hours (9.705E+006 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.000768 4.25 1000
Water 30.4 360 1000
Soil 69.5 720 1000
Sediment 0.0688 3.24e+003 0
Persistence Time: 641 hr