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CAS Num: 000109-52-4


CHEM : Pentanoic acid

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) = 1.56

Log Kow (Exper. database match) = 1.39

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

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

Boiling Pt (deg C): 187.75 (Adapted Stein & Brown method)

Melting Pt (deg C): 14.76 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.717 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 95.6 (Mean VP of Antoine & Grain methods)

MP (exp database): -34 deg C

BP (exp database): 186.1 deg C

VP (exp database): 1.96E-01 mm Hg (2.61E+001 Pa) at 25 deg C

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

Water Solubility at 25 deg C (mg/L): 1.86e+004

log Kow used: 1.39 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 2.4e+004 mg/L (25 deg C)

Exper. Ref: YALKOWSKY,SH & HE,Y (2003)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 32125 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 : 1.28E-006 atm-m3/mole (1.30E-001 Pa-m3/mole)

Group Method: 8.29E-007 atm-m3/mole (8.40E-002 Pa-m3/mole)

Exper Database: 4.72E-07 atm-m3/mole (4.78E-002 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: 5.180E-006 atm-m3/mole (5.249E-001 Pa-m3/mole)

VP: 0.717 mm Hg (source: MPBPVP)

WS: 1.86E+004 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.39 (exp database)

Log Kaw used: -4.715 (exp database)

Log Koa (KOAWIN v1.10 estimate): 6.105

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8800

Biowin2 (Non-Linear Model) : 0.9828

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.6364 (days-weeks )

Biowin4 (Primary Survey Model) : 4.3550 (hours-days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7381

Biowin6 (MITI Non-Linear Model): 0.8828

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.7035

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): 26.1 Pa (0.196 mm Hg)

Log Koa (Koawin est ): 6.105

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

Mackay model : 1.15E-007

Octanol/air (Koa) model: 3.13E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 4.15E-006

Mackay model : 9.18E-006

Octanol/air (Koa) model: 2.5E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 4.1108 E-12 cm3/molecule-sec

Half-Life = 2.602 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 31.223 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

6.67E-006 (Junge-Pankow, Mackay avg)

2.5E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 4.782 L/kg (MCI method)

Log Koc: 0.680 (MCI method)

Koc : 8.406 L/kg (Kow method)

Log Koc: 0.925 (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) = -0.6397 days (HL = 0.2293 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.506 (BCF = 3.205)

Log BAF Arnot-Gobas method (upper trophic) = 0.506 (BAF = 3.205)

log Kow used: 1.39 (expkow database)

Volatilization from Water:

Henry LC: 4.72E-007 atm-m3/mole (Henry experimental database)

Half-Life from Model River: 1255 hours (52.28 days)

Half-Life from Model Lake : 1.377E+004 hours (573.8 days)

Removal In Wastewater Treatment:

Total removal: 1.97 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.85 percent

Total to Air: 0.03 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 4.56 62.4 1000

Water 36.3 208 1000

Soil 59 416 1000

Sediment 0.0694 1.87e+003 0

Persistence Time: 284 hr

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