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CAS Num: 000109-60-4

SMILES : O=C(OCCC)C

CHEM : Acetic acid, propyl ester

MOL FOR: C5 H10 O2

MOL WT : 102.13

------------------------------ 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) = 1.36

Log Kow (Exper. database match) = 1.24

Exper. Ref: HANSCH,C ET AL. (1995)

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

Boiling Pt (deg C): 102.30 (Adapted Stein & Brown method)

Melting Pt (deg C): -69.32 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 35.1 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 4.68E+003 (Mean VP of Antoine & Grain methods)

MP (exp database): -93 deg C

BP (exp database): 101.5 deg C

VP (exp database): 3.59E+01 mm Hg (4.79E+003 Pa) at 25 deg C

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

Water Solubility at 25 deg C (mg/L): 1.006e+004

log Kow used: 1.24 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 1.89e+004 mg/L (20 deg C)

Exper. Ref: STEPHEN,H & STEPHEN,T (1963)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 13109 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 3.09E-004 atm-m3/mole (3.13E+001 Pa-m3/mole)

Group Method: 2.23E-004 atm-m3/mole (2.26E+001 Pa-m3/mole)

Exper Database: 2.18E-04 atm-m3/mole (2.21E+001 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: 4.689E-004 atm-m3/mole (4.751E+001 Pa-m3/mole)

VP: 35.1 mm Hg (source: MPBPVP)

WS: 1.01E+004 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.24 (exp database)

Log Kaw used: -2.050 (exp database)

Log Koa (KOAWIN v1.10 estimate): 3.290

Log Koa (experimental database): 3.170

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8731

Biowin2 (Non-Linear Model) : 0.9965

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.1137 (weeks )

Biowin4 (Primary Survey Model) : 3.9293 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.8517

Biowin6 (MITI Non-Linear Model): 0.9489

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.9008

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): 4.79E+003 Pa (35.9 mm Hg)

Log Koa (Exp database): 3.170

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

Mackay model : 6.27E-010

Octanol/air (Koa) model: 3.63E-010

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 2.26E-008

Mackay model : 5.01E-008

Octanol/air (Koa) model: 2.9E-008

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 3.1964 E-12 cm3/molecule-sec

Half-Life = 3.346 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 40.155 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

3.64E-008 (Junge-Pankow, Mackay avg)

2.9E-008 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 10.17 L/kg (MCI method)

Log Koc: 1.008 (MCI method)

Koc : 35.11 L/kg (Kow method)

Log Koc: 1.545 (Kow method)

Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:

Total Kb for pH > 8 at 25 deg C : 1.025E-001 L/mol-sec

Kb Half-Life at pH 8: 78.232 days

Kb Half-Life at pH 7: 2.142 years

(Total Kb applies only to esters, carbmates, alkyl halides)

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 0.485 (BCF = 3.056 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.6398 days (HL = 0.02292 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.233 (BCF = 1.708)

Log BAF Arnot-Gobas method (upper trophic) = 0.233 (BAF = 1.708)

log Kow used: 1.24 (expkow database)

Volatilization from Water:

Henry LC: 0.000218 atm-m3/mole (Henry experimental database)

Half-Life from Model River: 3.745 hours

Half-Life from Model Lake : 125.6 hours (5.233 days)

Removal In Wastewater Treatment:

Total removal: 11.22 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.68 percent

Total to Air: 9.46 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 13.8 75.5 1000

Water 40.7 360 1000

Soil 45.5 720 1000

Sediment 0.0918 3.24e+003 0

Persistence Time: 234 hr

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