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CAS Num: 020291-61-6
SMILES : S(C)CCCCCCC
CHEM : HEPTANE, 1-(METHYLTHIO)-
MOL FOR: C8 H18 S1
MOL WT : 146.29
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 3.87
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 182.85 (Adapted Stein & Brown method)
Melting Pt (deg C): -32.87 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.23 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 298 (Mean VP of Antoine & Grain methods)
BP (exp database): 162.5 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 39.35
log Kow used: 3.87 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 28.218 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.30E-003 atm-m3/mole (4.36E+002 Pa-m3/mole)
Group Method: 1.12E-002 atm-m3/mole (1.13E+003 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: 1.091E-002 atm-m3/mole (1.105E+003 Pa-m3/mole)
VP: 2.23 mm Hg (source: MPBPVP)
WS: 39.4 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.87 (KowWin est)
Log Kaw used: -0.755 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.625
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7863
Biowin2 (Non-Linear Model) : 0.9413
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1742 (weeks )
Biowin4 (Primary Survey Model) : 3.9057 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5742
Biowin6 (MITI Non-Linear Model): 0.7147
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5152
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.7608
BioHC Half-Life (days) : 5.7651
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 271 Pa (2.03 mm Hg)
Log Koa (Koawin est ): 4.625
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.11E-008
Octanol/air (Koa) model: 1.04E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4E-007
Mackay model : 8.87E-007
Octanol/air (Koa) model: 8.28E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 18.6899 E-12 cm3/molecule-sec
Half-Life = 0.572 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.867 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
6.44E-007 (Junge-Pankow, Mackay avg)
8.28E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 796 L/kg (MCI method)
Log Koc: 2.901 (MCI method)
Koc : 2282 L/kg (Kow method)
Log Koc: 3.358 (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 = 2.218 (BCF = 165 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0547 days (HL = 0.8817 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.400 (BCF = 251.1)
Log BAF Arnot-Gobas method (upper trophic) = 2.400 (BAF = 251.2)
log Kow used: 3.87 (estimated)
Volatilization from Water:
Henry LC: 0.0112 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.297 hours
Half-Life from Model Lake : 115.6 hours (4.815 days)
Removal In Wastewater Treatment:
Total removal: 83.86 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 15.97 percent
Total to Air: 67.79 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 6.75 13.7 1000
Water 35.3 360 1000
Soil 56.9 720 1000
Sediment 1.02 3.24e+003 0
Persistence Time: 176 hr