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CAS Number: 134018-95-4
SMILES : CCC(SSC)S(=O)C
CHEM :
MOL FOR: C5 H12 O1 S3
MOL WT : 184.33
------------------------------ 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) = 0.73
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 285.12 (Adapted Stein & Brown method)
Melting Pt (deg C): 39.78 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00315 (Modified Grain method)
VP (Pa, 25 deg C) : 0.42 (Modified Grain method)
Subcooled liquid VP: 0.00429 mm Hg (25 deg C, Mod-Grain method)
: 0.571 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.255e+004
log Kow used: 0.73 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 26847 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.44E-009 atm-m3/mole (1.46E-004 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: 6.088E-008 atm-m3/mole (6.168E-003 Pa-m3/mole)
VP: 0.00315 mm Hg (source: MPBPVP)
WS: 1.26E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.73 (KowWin est)
Log Kaw used: -7.230 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.960
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6598
Biowin2 (Non-Linear Model) : 0.5966
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7918 (weeks )
Biowin4 (Primary Survey Model) : 3.5818 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1637
Biowin6 (MITI Non-Linear Model): 0.0826
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4575
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): 0.572 Pa (0.00429 mm Hg)
Log Koa (Koawin est ): 7.960
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.24E-006
Octanol/air (Koa) model: 2.24E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000189
Mackay model : 0.000419
Octanol/air (Koa) model: 0.00179
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 433.6141 E-12 cm3/molecule-sec
Half-Life = 0.025 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 17.760 Min
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000304 (Junge-Pankow, Mackay avg)
0.00179 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 41.2 L/kg (MCI method)
Log Koc: 1.615 (MCI method)
Koc : 26.54 L/kg (Kow method)
Log Koc: 1.424 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.2180 days (HL = 0.06054 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.111 (BCF = 1.291)
Log BAF Arnot-Gobas method (upper trophic) = 0.111 (BAF = 1.291)
log Kow used: 0.73 (estimated)
Volatilization from Water:
Henry LC: 1.44E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.52E+005 hours (2.3E+004 days)
Half-Life from Model Lake : 6.022E+006 hours (2.509E+005 days)
Removal In Wastewater Treatment:
Total removal: 1.87 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.78 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 0.0196 0.592 1000
Water 25.3 360 1000
Soil 74.6 720 1000
Sediment 0.0896 3.24e+003 0
Persistence Time: 592 hr