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CAS Num: 000628-63-7

SMILES : O=C(OCCCCC)C

CHEM : Acetic acid, pentyl ester

MOL FOR: C7 H14 O2

MOL WT : 130.19

------------------------------ 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) = 2.34

Log Kow (Exper. database match) = 2.30

Exper. Ref: ABRAHAM,MH ET AL. (1994)

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

Boiling Pt (deg C): 148.37 (Adapted Stein & Brown method)

Melting Pt (deg C): -44.60 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 4.16 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 555 (Mean VP of Antoine & Grain methods)

MP (exp database): -70.8 deg C

BP (exp database): 149.2 deg C

VP (exp database): 3.50E+00 mm Hg (4.67E+002 Pa) at 25 deg C

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

Water Solubility at 25 deg C (mg/L): 996.8

log Kow used: 2.30 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 1700 mg/L (20 deg C)

Exper. Ref: RIDDICK,JA ET AL. (1986)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1409 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 5.45E-004 atm-m3/mole (5.52E+001 Pa-m3/mole)

Group Method: 4.45E-004 atm-m3/mole (4.51E+001 Pa-m3/mole)

Exper Database: 3.88E-04 atm-m3/mole (3.93E+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: 7.149E-004 atm-m3/mole (7.244E+001 Pa-m3/mole)

VP: 4.16 mm Hg (source: MPBPVP)

WS: 997 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.30 (exp database)

Log Kaw used: -1.800 (exp database)

Log Koa (KOAWIN v1.10 estimate): 4.100

Log Koa (experimental database): 4.120

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9682

Biowin2 (Non-Linear Model) : 0.9992

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.3500 (days-weeks )

Biowin4 (Primary Survey Model) : 4.1579 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.8671

Biowin6 (MITI Non-Linear Model): 0.9512

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.6350

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): 467 Pa (3.5 mm Hg)

Log Koa (Exp database): 4.120

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

Mackay model : 6.43E-009

Octanol/air (Koa) model: 3.24E-009

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 2.32E-007

Mackay model : 5.14E-007

Octanol/air (Koa) model: 2.59E-007

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 6.0225 E-12 cm3/molecule-sec

Half-Life = 1.776 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 21.312 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

3.73E-007 (Junge-Pankow, Mackay avg)

2.59E-007 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 33.79 L/kg (MCI method)

Log Koc: 1.529 (MCI method)

Koc : 135.4 L/kg (Kow method)

Log Koc: 2.132 (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 = 1.185 (BCF = 15.29 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.3035 days (HL = 0.04972 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.974 (BCF = 9.409)

Log BAF Arnot-Gobas method (upper trophic) = 0.974 (BAF = 9.409)

log Kow used: 2.30 (expkow database)

Volatilization from Water:

Henry LC: 0.000388 atm-m3/mole (Henry experimental database)

Half-Life from Model River: 2.886 hours

Half-Life from Model Lake : 127.2 hours (5.298 days)

Removal In Wastewater Treatment:

Total removal: 17.15 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 2.26 percent

Total to Air: 14.80 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 10.4 34 1000

Water 34.1 208 1000

Soil 55.4 416 1000

Sediment 0.101 1.87e+003 0

Persistence Time: 180 hr

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