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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

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