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CAS Num: 018721-61-4
SMILES : OCCCSCC
CHEM : 1-Propanol, 3-(ethylthio)-
MOL FOR: C5 H12 O1 S1
MOL WT : 120.21
------------------------------ 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) = 0.93
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 198.00 (Adapted Stein & Brown method)
Melting Pt (deg C): -14.94 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0832 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 11.1 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.617e+004
log Kow used: 0.93 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 23003 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.72E-008 atm-m3/mole (6.81E-003 Pa-m3/mole)
Group Method: 3.38E-008 atm-m3/mole (3.42E-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: 8.138E-007 atm-m3/mole (8.246E-002 Pa-m3/mole)
VP: 0.0832 mm Hg (source: MPBPVP)
WS: 1.62E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.93 (KowWin est)
Log Kaw used: -5.561 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.491
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8490
Biowin2 (Non-Linear Model) : 0.9183
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0935 (weeks )
Biowin4 (Primary Survey Model) : 3.8038 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7137
Biowin6 (MITI Non-Linear Model): 0.8578
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9932
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): 9.95 Pa (0.0746 mm Hg)
Log Koa (Koawin est ): 6.491
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.02E-007
Octanol/air (Koa) model: 7.6E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.09E-005
Mackay model : 2.41E-005
Octanol/air (Koa) model: 6.08E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 23.6872 E-12 cm3/molecule-sec
Half-Life = 0.452 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.419 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
1.75E-005 (Junge-Pankow, Mackay avg)
6.08E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 11.53 L/kg (MCI method)
Log Koc: 1.062 (MCI method)
Koc : 10.67 L/kg (Kow method)
Log Koc: 1.028 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.2799 days (HL = 0.05249 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.173 (BCF = 1.49)
Log BAF Arnot-Gobas method (upper trophic) = 0.173 (BAF = 1.49)
log Kow used: 0.93 (estimated)
Volatilization from Water:
Henry LC: 3.38E-008 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.899E+004 hours (791.4 days)
Half-Life from Model Lake : 2.073E+005 hours (8637 days)
Removal In Wastewater Treatment:
Total removal: 1.88 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.79 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 0.449 10.8 1000
Water 33.1 360 1000
Soil 66.4 720 1000
Sediment 0.0767 3.24e+003 0
Persistence Time: 516 hr