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CAS Number: 929-98-6
SMILES : CCCCCCCCCSCCCCCCCCC
CHEM :
MOL FOR: C18 H38 S1
MOL WT : 286.56
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 8.78
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 344.40 (Adapted Stein & Brown method)
Melting Pt (deg C): 62.25 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.05E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0107 (Modified Grain method)
Subcooled liquid VP: 0.000179 mm Hg (25 deg C, Mod-Grain method)
: 0.0239 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.0004696
log Kow used: 8.78 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.00023568 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.31E-002 atm-m3/mole (7.41E+003 Pa-m3/mole)
Group Method: 2.62E-001 atm-m3/mole (2.66E+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: 6.464E-002 atm-m3/mole (6.549E+003 Pa-m3/mole)
VP: 8.05E-005 mm Hg (source: MPBPVP)
WS: 0.00047 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 8.78 (KowWin est)
Log Kaw used: 0.475 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.305
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8280
Biowin2 (Non-Linear Model) : 0.9326
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1626 (weeks )
Biowin4 (Primary Survey Model) : 3.9724 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6511
Biowin6 (MITI Non-Linear Model): 0.7620
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4573
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 1.4248
BioHC Half-Life (days) : 26.5961
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.0239 Pa (0.000179 mm Hg)
Log Koa (Koawin est ): 8.305
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000126
Octanol/air (Koa) model: 4.95E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00452
Mackay model : 0.00996
Octanol/air (Koa) model: 0.00395
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 39.2104 E-12 cm3/molecule-sec
Half-Life = 0.273 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.273 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.00724 (Junge-Pankow, Mackay avg)
0.00395 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3.217E+005 L/kg (MCI method)
Log Koc: 5.507 (MCI method)
Koc : 4.166E+007 L/kg (Kow method)
Log Koc: 7.620 (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 = 2.657 (BCF = 453.9 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.3710 days (HL = 23.5 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.865 (BCF = 73.36)
Log BAF Arnot-Gobas method (upper trophic) = 4.576 (BAF = 3.768e+004)
log Kow used: 8.78 (estimated)
Volatilization from Water:
Henry LC: 0.262 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.731 hours
Half-Life from Model Lake : 160.8 hours (6.701 days)
Removal In Wastewater Treatment:
Total removal: 94.08 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 92.99 percent
Total to Air: 0.32 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.739 6.55 1000
Water 24.2 360 1000
Soil 67.7 720 1000
Sediment 7.29 3.24e+003 0
Persistence Time: 448 hr