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CAS Num: 039252-03-4


CHEM : Octanoic acid, 2-furanylmethyl ester

MOL FOR: C13 H20 O3

MOL WT : 224.30

------------------------------ 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) = 4.40

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

Boiling Pt (deg C): 289.18 (Adapted Stein & Brown method)

Melting Pt (deg C): 58.19 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0017 (Modified Grain method)

VP (Pa, 25 deg C) : 0.227 (Modified Grain method)

Subcooled liquid VP: 0.00346 mm Hg (25 deg C, Mod-Grain method)

: 0.461 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 5.737

log Kow used: 4.40 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 8.2152 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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

Bond Method : 7.73E-005 atm-m3/mole (7.83E+000 Pa-m3/mole)

Group Method: Incomplete

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 8.745E-005 atm-m3/mole (8.861E+000 Pa-m3/mole)

VP: 0.0017 mm Hg (source: MPBPVP)

WS: 5.74 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.40 (KowWin est)

Log Kaw used: -2.500 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.900

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9234

Biowin2 (Non-Linear Model) : 0.9968

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.1420 (weeks )

Biowin4 (Primary Survey Model) : 4.0222 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6544

Biowin6 (MITI Non-Linear Model): 0.7906

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.4729

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): 0.461 Pa (0.00346 mm Hg)

Log Koa (Koawin est ): 6.900

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

Mackay model : 6.5E-006

Octanol/air (Koa) model: 1.95E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000235

Mackay model : 0.00052

Octanol/air (Koa) model: 0.000156

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 109.4552 E-12 cm3/molecule-sec

Half-Life = 0.098 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.173 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.000377 (Junge-Pankow, Mackay avg)

0.000156 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 2412 L/kg (MCI method)

Log Koc: 3.382 (MCI method)

Koc : 1965 L/kg (Kow method)

Log Koc: 3.293 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 1.184E+000 L/mol-sec

Kb Half-Life at pH 8: 6.775 days

Kb Half-Life at pH 7: 67.746 days

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 2.568 (BCF = 370.1 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.9914 days (HL = 0.102 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.637 (BCF = 43.39)

Log BAF Arnot-Gobas method (upper trophic) = 1.637 (BAF = 43.39)

log Kow used: 4.40 (estimated)

Volatilization from Water:

Henry LC: 7.73E-005 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 12.87 hours

Half-Life from Model Lake : 266 hours (11.08 days)

Removal In Wastewater Treatment:

Total removal: 51.95 percent

Total biodegradation: 0.47 percent

Total sludge adsorption: 49.63 percent

Total to Air: 1.85 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.287 2.35 1000

Water 21.2 360 1000

Soil 76.8 720 1000

Sediment 1.65 3.24e+003 0

Persistence Time: 446 hr

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