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CAS Number: 57414-16-1
SMILES : SCC(=O)OCCCCCCCCCCCCCC
CHEM :
MOL FOR: C16 H32 O2 S1
MOL WT : 288.49
------------------------------ 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) = 6.70
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 354.40 (Adapted Stein & Brown method)
Melting Pt (deg C): 84.49 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.8E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00373 (Modified Grain method)
Subcooled liquid VP: 0.000104 mm Hg (25 deg C, Mod-Grain method)
: 0.0138 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.02711
log Kow used: 6.70 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.011439 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Thiols and Mercaptans
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.47E-004 atm-m3/mole (2.51E+001 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: 3.921E-004 atm-m3/mole (3.972E+001 Pa-m3/mole)
VP: 2.8E-005 mm Hg (source: MPBPVP)
WS: 0.0271 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.70 (KowWin est)
Log Kaw used: -1.996 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.696
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8928
Biowin2 (Non-Linear Model) : 0.9921
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0002 (weeks )
Biowin4 (Primary Survey Model) : 3.9295 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8898
Biowin6 (MITI Non-Linear Model): 0.9356
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9745
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): 0.0139 Pa (0.000104 mm Hg)
Log Koa (Koawin est ): 8.696
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000216
Octanol/air (Koa) model: 0.000122
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00775
Mackay model : 0.017
Octanol/air (Koa) model: 0.00966
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 53.4562 E-12 cm3/molecule-sec
Half-Life = 0.200 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.401 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0124 (Junge-Pankow, Mackay avg)
0.00966 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.429E+004 L/kg (MCI method)
Log Koc: 4.155 (MCI method)
Koc : 3.677E+004 L/kg (Kow method)
Log Koc: 4.565 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 5.999E-001 L/mol-sec
Kb Half-Life at pH 8: 13.372 days
Kb Half-Life at pH 7: 133.716 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.714 (BCF = 517.7 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3600 days (HL = 0.4365 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.955 (BCF = 90.21)
Log BAF Arnot-Gobas method (upper trophic) = 1.975 (BAF = 94.37)
log Kow used: 6.70 (estimated)
Volatilization from Water:
Henry LC: 0.000247 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.759 hours
Half-Life from Model Lake : 205.2 hours (8.552 days)
Removal In Wastewater Treatment:
Total removal: 93.66 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 92.84 percent
Total to Air: 0.05 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.585 4.8 1000
Water 18.2 360 1000
Soil 75.1 720 1000
Sediment 6.14 3.24e+003 0
Persistence Time: 460 hr