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CAS Num: 000112-23-2

SMILES : O=COCCCCCCC

CHEM : Formic acid, heptyl ester

MOL FOR: C8 H16 O2

MOL WT : 144.22

------------------------------ 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) = 2.77

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

Boiling Pt (deg C): 172.01 (Adapted Stein & Brown method)

Melting Pt (deg C): -23.88 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.06 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 141 (Mean VP of Antoine & Grain methods)

BP (exp database): 178.1 deg C

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

Water Solubility at 25 deg C (mg/L): 344.7

log Kow used: 2.77 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 275.8 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 1.31E-003 atm-m3/mole (1.33E+002 Pa-m3/mole)

Group Method: 1.54E-003 atm-m3/mole (1.56E+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: 5.835E-004 atm-m3/mole (5.913E+001 Pa-m3/mole)

VP: 1.06 mm Hg (source: MPBPVP)

WS: 345 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.77 (KowWin est)

Log Kaw used: -1.271 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 4.041

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9615

Biowin2 (Non-Linear Model) : 0.9990

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.3190 (days-weeks )

Biowin4 (Primary Survey Model) : 4.1377 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.9237

Biowin6 (MITI Non-Linear Model): 0.9679

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.7666

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): 128 Pa (0.962 mm Hg)

Log Koa (Koawin est ): 4.041

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

Mackay model : 2.34E-008

Octanol/air (Koa) model: 2.7E-009

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 8.45E-007

Mackay model : 1.87E-006

Octanol/air (Koa) model: 2.16E-007

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 8.8064 E-12 cm3/molecule-sec

Half-Life = 1.215 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 14.575 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

1.36E-006 (Junge-Pankow, Mackay avg)

2.16E-007 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 73.22 L/kg (MCI method)

Log Koc: 1.865 (MCI method)

Koc : 246.4 L/kg (Kow method)

Log Koc: 2.392 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 1.258E+001 L/mol-sec

Kb Half-Life at pH 8: 15.304 hours

Kb Half-Life at pH 7: 6.376 days

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 1.496 (BCF = 31.35 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.3910 days (HL = 0.04065 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.112 (BCF = 12.94)

Log BAF Arnot-Gobas method (upper trophic) = 1.112 (BAF = 12.94)

log Kow used: 2.77 (estimated)

Volatilization from Water:

Henry LC: 0.00154 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 1.682 hours

Half-Life from Model Lake : 119 hours (4.96 days)

Removal In Wastewater Treatment:

Total removal: 40.66 percent

Total biodegradation: 0.08 percent

Total sludge adsorption: 3.10 percent

Total to Air: 37.48 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 13.7 29.2 1000

Water 37.4 208 1000

Soil 48.7 416 1000

Sediment 0.158 1.87e+003 0

Persistence Time: 141 hr

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