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CAS Num: 000111-14-8

SMILES : O=C(O)CCCCCC

CHEM : Heptanoic acid

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) = 2.54

Log Kow (Exper. database match) = 2.42

Exper. Ref: SANGSTER (1994)

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

Boiling Pt (deg C): 226.86 (Adapted Stein & Brown method)

Melting Pt (deg C): 37.45 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.117 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 15.6 (Mean VP of Antoine & Grain methods)

MP (exp database): -7.5 deg C

BP (exp database): 222.2 deg C

VP (exp database): 1.07E-02 mm Hg (1.43E+000 Pa) at 25 deg C

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

Water Solubility at 25 deg C (mg/L): 1955

log Kow used: 2.42 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 2820 mg/L (25 deg C)

Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 3453.1 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 : 2.26E-006 atm-m3/mole (2.29E-001 Pa-m3/mole)

Group Method: 1.65E-006 atm-m3/mole (1.68E-001 Pa-m3/mole)

Exper Database: 6.50E-07 atm-m3/mole (6.59E-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: 1.025E-005 atm-m3/mole (1.039E+000 Pa-m3/mole)

VP: 0.117 mm Hg (source: MPBPVP)

WS: 1.96E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.42 (exp database)

Log Kaw used: -4.576 (exp database)

Log Koa (KOAWIN v1.10 estimate): 6.996

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8667

Biowin2 (Non-Linear Model) : 0.9746

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.5744 (days-weeks )

Biowin4 (Primary Survey Model) : 4.3145 (hours-days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7535

Biowin6 (MITI Non-Linear Model): 0.8878

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.7555

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): 1.43 Pa (0.0107 mm Hg)

Log Koa (Koawin est ): 6.996

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

Mackay model : 2.1E-006

Octanol/air (Koa) model: 2.43E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 7.59E-005

Mackay model : 0.000168

Octanol/air (Koa) model: 0.000195

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 6.9369 E-12 cm3/molecule-sec

Half-Life = 1.542 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 18.503 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.000122 (Junge-Pankow, Mackay avg)

0.000195 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 15.88 L/kg (MCI method)

Log Koc: 1.201 (MCI method)

Koc : 31.21 L/kg (Kow method)

Log Koc: 1.494 (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) = -0.3467 days (HL = 0.4501 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.385 (BCF = 24.29)

Log BAF Arnot-Gobas method (upper trophic) = 1.385 (BAF = 24.29)

log Kow used: 2.42 (expkow database)

Volatilization from Water:

Henry LC: 6.5E-007 atm-m3/mole (Henry experimental database)

Half-Life from Model River: 1029 hours (42.87 days)

Half-Life from Model Lake : 1.132E+004 hours (471.7 days)

Removal In Wastewater Treatment:

Total removal: 2.92 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.79 percent

Total to Air: 0.04 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 3.7 37 1000

Water 33.4 208 1000

Soil 62.8 416 1000

Sediment 0.0775 1.87e+003 0

Persistence Time: 281 hr

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