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CAS Number: 59186-41-3
SMILES : S(=O)(=O)(O)OCCCCCCCCCCCCCCCCCC
CHEM :
MOL FOR: C18 H38 O4 S1
MOL WT : 350.56
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 5.37
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 457.46 (Adapted Stein & Brown method)
Melting Pt (deg C): 173.26 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.06E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 1.41E-008 (Modified Grain method)
Subcooled liquid VP: 3.64E-009 mm Hg (25 deg C, Mod-Grain method)
: 4.85E-007 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.16
log Kow used: 5.37 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 29.341 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.00E-006 atm-m3/mole (1.02E-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: 3.056E-010 atm-m3/mole (3.096E-005 Pa-m3/mole)
VP: 1.06E-010 mm Hg (source: MPBPVP)
WS: 0.16 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.37 (KowWin est)
Log Kaw used: -4.388 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.758
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6891
Biowin2 (Non-Linear Model) : 0.4686
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7228 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6110 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5097
Biowin6 (MITI Non-Linear Model): 0.4320
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8806
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): 4.85E-007 Pa (3.64E-009 mm Hg)
Log Koa (Koawin est ): 9.758
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.18
Octanol/air (Koa) model: 0.00141
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.996
Mackay model : 0.998
Octanol/air (Koa) model: 0.101
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 23.4560 E-12 cm3/molecule-sec
Half-Life = 0.456 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.472 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.997 (Junge-Pankow, Mackay avg)
0.101 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.169E+005 L/kg (MCI method)
Log Koc: 5.068 (MCI method)
Koc : 1.14E+004 L/kg (Kow method)
Log Koc: 4.057 (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 = 1.850 (BCF = 70.79 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0957 days (HL = 0.8023 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.505 (BCF = 320)
Log BAF Arnot-Gobas method (upper trophic) = 2.509 (BAF = 322.6)
log Kow used: 5.37 (estimated)
Volatilization from Water:
Henry LC: 1E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1098 hours (45.76 days)
Half-Life from Model Lake : 1.214E+004 hours (505.7 days)
Removal In Wastewater Treatment:
Total removal: 86.41 percent
Total biodegradation: 0.73 percent
Total sludge adsorption: 85.67 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 0.156 10.9 1000
Water 6.88 900 1000
Soil 52.5 1.8e+003 1000
Sediment 40.4 8.1e+003 0
Persistence Time: 2.08e+003 hr