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CAS Num: 007244-82-8

SMILES : S(CC)CCC(=O)O

CHEM : PROPANOIC ACID, 3-(ETHYLTHIO)-

MOL FOR: C5 H10 O2 S1

MOL WT : 134.19

------------------------------ 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) = 1.16

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):

Boiling Pt (deg C): 242.68 (Adapted Stein & Brown method)

Melting Pt (deg C): 47.99 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0238 (Modified Grain method)

VP (Pa, 25 deg C) : 3.18 (Modified Grain method)

Subcooled liquid VP: 0.0387 mm Hg (25 deg C, Mod-Grain method)

: 5.16 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 2.264e+004

log Kow used: 1.16 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 33585 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics-acid

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 1.03E-008 atm-m3/mole (1.04E-003 Pa-m3/mole)

Group Method: 2.03E-009 atm-m3/mole (2.06E-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: 1.856E-007 atm-m3/mole (1.881E-002 Pa-m3/mole)

VP: 0.0238 mm Hg (source: MPBPVP)

WS: 2.26E+004 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 1.16 (KowWin est)

Log Kaw used: -6.376 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.536

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7563

Biowin2 (Non-Linear Model) : 0.8515

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.2672 (days-weeks )

Biowin4 (Primary Survey Model) : 4.0397 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6427

Biowin6 (MITI Non-Linear Model): 0.7492

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 1.0213

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): 5.16 Pa (0.0387 mm Hg)

Log Koa (Koawin est ): 7.536

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 5.81E-007

Octanol/air (Koa) model: 8.43E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 2.1E-005

Mackay model : 4.65E-005

Octanol/air (Koa) model: 0.000674

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 19.4949 E-12 cm3/molecule-sec

Half-Life = 0.549 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 6.584 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

3.38E-005 (Junge-Pankow, Mackay avg)

0.000674 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 8.715 L/kg (MCI method)

Log Koc: 0.940 (MCI method)

Koc : 6.271 L/kg (Kow method)

Log Koc: 0.797 (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) = -0.8281 days (HL = 0.1486 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.338 (BCF = 2.177)

Log BAF Arnot-Gobas method (upper trophic) = 0.338 (BAF = 2.177)

log Kow used: 1.16 (estimated)

Volatilization from Water:

Henry LC: 2.03E-009 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 3.341E+005 hours (1.392E+004 days)

Half-Life from Model Lake : 3.645E+006 hours (1.519E+005 days)

Removal In Wastewater Treatment:

Total removal: 1.90 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.81 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 0.0651 13.2 1000

Water 28.9 208 1000

Soil 71 416 1000

Sediment 0.0595 1.87e+003 0

Persistence Time: 404 hr

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