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CAS Num: 000615-10-1

SMILES : o1cccc1C(=O)OCCC

CHEM : 2-Furancarboxylic acid, propyl ester

MOL FOR: C8 H10 O3

MOL WT : 154.17

------------------------------ 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) = 1.93

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

Boiling Pt (deg C): 201.19 (Adapted Stein & Brown method)

Melting Pt (deg C): 4.33 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.34 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 45.3 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 1627

log Kow used: 1.93 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 3645.1 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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

Bond Method : 6.10E-005 atm-m3/mole (6.19E+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: 4.239E-005 atm-m3/mole (4.295E+000 Pa-m3/mole)

VP: 0.34 mm Hg (source: MPBPVP)

WS: 1.63E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.93 (KowWin est)

Log Kaw used: -2.603 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 4.533

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8483

Biowin2 (Non-Linear Model) : 0.9926

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9987 (weeks )

Biowin4 (Primary Survey Model) : 3.8543 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7211

Biowin6 (MITI Non-Linear Model): 0.8532

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.6941

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): 41.5 Pa (0.311 mm Hg)

Log Koa (Koawin est ): 4.533

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

Mackay model : 7.23E-008

Octanol/air (Koa) model: 8.38E-009

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 2.61E-006

Mackay model : 5.79E-006

Octanol/air (Koa) model: 6.7E-007

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 16.2465 E-12 cm3/molecule-sec

Half-Life = 0.658 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 7.900 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

4.2E-006 (Junge-Pankow, Mackay avg)

6.7E-007 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 122.4 L/kg (MCI method)

Log Koc: 2.088 (MCI method)

Koc : 84.54 L/kg (Kow method)

Log Koc: 1.927 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 8.397E-002 L/mol-sec

Kb Half-Life at pH 8: 95.539 days

Kb Half-Life at pH 7: 2.616 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 0.942 (BCF = 8.75 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.3635 days (HL = 0.0433 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.725 (BCF = 5.313)

Log BAF Arnot-Gobas method (upper trophic) = 0.725 (BAF = 5.313)

log Kow used: 1.93 (estimated)

Volatilization from Water:

Henry LC: 6.1E-005 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 13.18 hours

Half-Life from Model Lake : 247.9 hours (10.33 days)

Removal In Wastewater Treatment:

Total removal: 5.26 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 2.04 percent

Total to Air: 3.13 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.86 15.8 1000

Water 25.7 360 1000

Soil 72.3 720 1000

Sediment 0.172 3.24e+003 0

Persistence Time: 408 hr

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