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CAS Number: 13081-34-0
SMILES : CCCCCCCCCCCCSCCOCCO
CHEM :
MOL FOR: C16 H34 O2 S1
MOL WT : 290.51
------------------------------ 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) = 5.07
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 376.77 (Adapted Stein & Brown method)
Melting Pt (deg C): 110.35 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.28E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 1.7E-005 (Modified Grain method)
Subcooled liquid VP: 8.82E-007 mm Hg (25 deg C, Mod-Grain method)
: 0.000118 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.6484
log Kow used: 5.07 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.2954 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.34E-008 atm-m3/mole (1.36E-003 Pa-m3/mole)
Group Method: 1.62E-009 atm-m3/mole (1.64E-004 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: 7.546E-008 atm-m3/mole (7.646E-003 Pa-m3/mole)
VP: 1.28E-007 mm Hg (source: MPBPVP)
WS: 0.648 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.07 (KowWin est)
Log Kaw used: -6.261 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.331
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5290
Biowin2 (Non-Linear Model) : 0.1702
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0068 (weeks )
Biowin4 (Primary Survey Model) : 3.8174 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7521
Biowin6 (MITI Non-Linear Model): 0.8173
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7041
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): 0.000118 Pa (8.82E-007 mm Hg)
Log Koa (Koawin est ): 11.331
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0255
Octanol/air (Koa) model: 0.0526
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.48
Mackay model : 0.671
Octanol/air (Koa) model: 0.808
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 68.3690 E-12 cm3/molecule-sec
Half-Life = 0.156 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.877 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.575 (Junge-Pankow, Mackay avg)
0.808 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2079 L/kg (MCI method)
Log Koc: 3.318 (MCI method)
Koc : 1688 L/kg (Kow method)
Log Koc: 3.227 (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 = 1.640 (BCF = 43.64 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1656 days (HL = 0.6829 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.442 (BCF = 276.9)
Log BAF Arnot-Gobas method (upper trophic) = 2.444 (BAF = 277.7)
log Kow used: 5.07 (estimated)
Volatilization from Water:
Henry LC: 1.62E-009 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 6.16E+005 hours (2.567E+004 days)
Half-Life from Model Lake : 6.72E+006 hours (2.8E+005 days)
Removal In Wastewater Treatment:
Total removal: 79.80 percent
Total biodegradation: 0.69 percent
Total sludge adsorption: 79.11 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 0.0478 3.75 1000
Water 17 360 1000
Soil 81.8 720 1000
Sediment 1.15 3.24e+003 0
Persistence Time: 724 hr