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CAS Num: 007779-66-0
SMILES : O=C(CCCc1ccco1)OCCC(C)C
CHEM : 2-Furanbutanoic acid, 3-methylbutyl 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) = 4.32
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 279.77 (Adapted Stein & Brown method)
Melting Pt (deg C): 47.94 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0035 (Modified Grain method)
VP (Pa, 25 deg C) : 0.467 (Modified Grain method)
Subcooled liquid VP: 0.00568 mm Hg (25 deg C, Mod-Grain method)
: 0.757 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 6.629
log Kow used: 4.32 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 13.768 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
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: 1.558E-004 atm-m3/mole (1.579E+001 Pa-m3/mole)
VP: 0.0035 mm Hg (source: MPBPVP)
WS: 6.63 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.32 (KowWin est)
Log Kaw used: -2.500 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.820
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8696
Biowin2 (Non-Linear Model) : 0.9888
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7689 (weeks )
Biowin4 (Primary Survey Model) : 3.6846 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5053
Biowin6 (MITI Non-Linear Model): 0.5961
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3788
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): 0.757 Pa (0.00568 mm Hg)
Log Koa (Koawin est ): 6.820
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.96E-006
Octanol/air (Koa) model: 1.62E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000143
Mackay model : 0.000317
Octanol/air (Koa) model: 0.00013
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 109.5263 E-12 cm3/molecule-sec
Half-Life = 0.098 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.172 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.00023 (Junge-Pankow, Mackay avg)
0.00013 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2029 L/kg (MCI method)
Log Koc: 3.307 (MCI method)
Koc : 1774 L/kg (Kow method)
Log Koc: 3.249 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 5.317E-002 L/mol-sec
Kb Half-Life at pH 8: 150.863 days
Kb Half-Life at pH 7: 4.130 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.520 (BCF = 331 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8646 days (HL = 0.1366 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.758 (BCF = 57.26)
Log BAF Arnot-Gobas method (upper trophic) = 1.758 (BAF = 57.26)
log Kow used: 4.32 (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: 47.81 percent
Total biodegradation: 0.44 percent
Total sludge adsorption: 45.35 percent
Total to Air: 2.03 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.289 2.34 1000
Water 21.3 360 1000
Soil 77 720 1000
Sediment 1.41 3.24e+003 0
Persistence Time: 444 hr