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CAS Number: 66427-21-2
SMILES : CCCCCC(=O)C(CCCC)S
CHEM :
MOL FOR: C11 H22 O1 S1
MOL WT : 202.36
------------------------------ 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) = 3.56
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 274.12 (Adapted Stein & Brown method)
Melting Pt (deg C): 29.18 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.007 (Modified Grain method)
VP (Pa, 25 deg C) : 0.933 (Modified Grain method)
Subcooled liquid VP: 0.00762 mm Hg (25 deg C, Mod-Grain method)
: 1.02 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 38.49
log Kow used: 3.56 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 19.707 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 : 1.70E-005 atm-m3/mole (1.72E+000 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: 4.842E-005 atm-m3/mole (4.907E+000 Pa-m3/mole)
VP: 0.007 mm Hg (source: MPBPVP)
WS: 38.5 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.56 (KowWin est)
Log Kaw used: -3.158 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.718
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8749
Biowin2 (Non-Linear Model) : 0.9667
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.3262 (days-weeks )
Biowin4 (Primary Survey Model) : 4.0717 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5239
Biowin6 (MITI Non-Linear Model): 0.6137
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3343
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): 1.02 Pa (0.00762 mm Hg)
Log Koa (Koawin est ): 6.718
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.95E-006
Octanol/air (Koa) model: 1.28E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000107
Mackay model : 0.000236
Octanol/air (Koa) model: 0.000103
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 61.7400 E-12 cm3/molecule-sec
Half-Life = 0.173 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.079 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000171 (Junge-Pankow, Mackay avg)
0.000103 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 515.9 L/kg (MCI method)
Log Koc: 2.713 (MCI method)
Koc : 1230 L/kg (Kow method)
Log Koc: 3.090 (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 = 2.019 (BCF = 104.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6041 days (HL = 0.2488 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.917 (BCF = 82.61)
Log BAF Arnot-Gobas method (upper trophic) = 1.917 (BAF = 82.61)
log Kow used: 3.56 (estimated)
Volatilization from Water:
Henry LC: 1.7E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 50.44 hours (2.102 days)
Half-Life from Model Lake : 669.6 hours (27.9 days)
Removal In Wastewater Treatment:
Total removal: 15.22 percent
Total biodegradation: 0.19 percent
Total sludge adsorption: 14.21 percent
Total to Air: 0.81 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.712 4.16 1000
Water 27.3 208 1000
Soil 71.6 416 1000
Sediment 0.407 1.87e+003 0
Persistence Time: 275 hr