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CAS Number: 13678-61-0
SMILES : O=C(OCc1ccco1)C(C)CC
CHEM : furan-2-ylmethyl 2-methylbutanoate
MOL FOR: C10 H14 O3
MOL WT : 182.22
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 2.85
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 228.05 (Adapted Stein & Brown method)
Melting Pt (deg C): 15.94 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0865 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 11.5 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 197.6
log Kow used: 2.85 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 456.76 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.30E-005 atm-m3/mole (3.35E+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: 1.050E-004 atm-m3/mole (1.063E+001 Pa-m3/mole)
VP: 0.0865 mm Hg (source: MPBPVP)
WS: 198 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.85 (KowWin est)
Log Kaw used: -2.870 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.720
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8350
Biowin2 (Non-Linear Model) : 0.9890
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9367 (weeks )
Biowin4 (Primary Survey Model) : 3.8138 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4823
Biowin6 (MITI Non-Linear Model): 0.5783
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4153
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 10.9 Pa (0.0814 mm Hg)
Log Koa (Koawin est ): 5.720
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.76E-007
Octanol/air (Koa) model: 1.29E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 9.98E-006
Mackay model : 2.21E-005
Octanol/air (Koa) model: 1.03E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 104.3539 E-12 cm3/molecule-sec
Half-Life = 0.102 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.230 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
1.6E-005 (Junge-Pankow, Mackay avg)
1.03E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 358 L/kg (MCI method)
Log Koc: 2.554 (MCI method)
Koc : 272.9 L/kg (Kow method)
Log Koc: 2.436 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.745E-001 L/mol-sec
Kb Half-Life at pH 8: 29.220 days
Kb Half-Life at pH 7: 292.201 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.548 (BCF = 35.29 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.4601 days (HL = 0.03466 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.079 (BCF = 11.99)
Log BAF Arnot-Gobas method (upper trophic) = 1.079 (BAF = 11.99)
log Kow used: 2.85 (estimated)
Volatilization from Water:
Henry LC: 3.3E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 25.33 hours (1.055 days)
Half-Life from Model Lake : 389.5 hours (16.23 days)
Removal In Wastewater Treatment:
Total removal: 6.27 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 4.44 percent
Total to Air: 1.72 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.29 2.46 1000
Water 24.2 360 1000
Soil 75.1 720 1000
Sediment 0.363 3.24e+003 0
Persistence Time: 439 hr