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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:
Esters
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