SMILES : O=C(OCc(occ1)c1)CCCCCCC
CHEM : Octanoic acid, 2-furanylmethyl ester
CAS NUM: 039252-03-4
MOL FOR: C13 H20 O3
MOL WT : 224.30
------------------------------ EPI SUMMARY (v3.20) --------------------------
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 v1.42):
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)
Subcooled liquid VP: 0.00346 mm Hg (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 v0.99h):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 7.73E-005 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 8.745E-005 atm-m3/mole
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,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 2990
Log Koc: 3.476
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
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
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 2.686 (BCF = 485.1)
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: 21.39 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 0.271 2.35 1000
Water 19.9 360 1000
Soil 73.7 720 1000
Sediment 6.1 3.24e+003 0
Persistence Time: 468 hr