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CAS Number: 39481-28-2
SMILES : CCCCCCC(=O)OCc1ccco1
CHEM : furan-2-ylmethyl heptanoate
MOL FOR: C12 H18 O3
MOL WT : 210.28
------------------------------ 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) = 3.91
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 273.39 (Adapted Stein & Brown method)
Melting Pt (deg C): 47.94 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00489 (Modified Grain method)
VP (Pa, 25 deg C) : 0.651 (Modified Grain method)
Subcooled liquid VP: 0.00792 mm Hg (25 deg C, Mod-Grain method)
: 1.06 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 17.87
log Kow used: 3.91 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 26.521 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.82E-005 atm-m3/mole (5.90E+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: 7.571E-005 atm-m3/mole (7.672E+000 Pa-m3/mole)
VP: 0.00489 mm Hg (source: MPBPVP)
WS: 17.9 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.91 (KowWin est)
Log Kaw used: -2.624 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.534
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9300
Biowin2 (Non-Linear Model) : 0.9974
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1730 (weeks )
Biowin4 (Primary Survey Model) : 4.0424 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6468
Biowin6 (MITI Non-Linear Model): 0.7865
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4470
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): 1.06 Pa (0.00792 mm Hg)
Log Koa (Koawin est ): 6.534
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.84E-006
Octanol/air (Koa) model: 8.39E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000103
Mackay model : 0.000227
Octanol/air (Koa) model: 6.72E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 108.0422 E-12 cm3/molecule-sec
Half-Life = 0.099 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.188 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.000165 (Junge-Pankow, Mackay avg)
6.72E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1324 L/kg (MCI method)
Log Koc: 3.122 (MCI method)
Koc : 1053 L/kg (Kow method)
Log Koc: 3.022 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
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
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.244 (BCF = 175.5 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.1306 days (HL = 0.07403 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.492 (BCF = 31.01)
Log BAF Arnot-Gobas method (upper trophic) = 1.492 (BAF = 31.01)
log Kow used: 3.91 (estimated)
Volatilization from Water:
Henry LC: 5.82E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 16.07 hours
Half-Life from Model Lake : 296.9 hours (12.37 days)
Removal In Wastewater Treatment:
Total removal: 28.03 percent
Total biodegradation: 0.28 percent
Total sludge adsorption: 25.53 percent
Total to Air: 2.22 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.286 2.38 1000
Water 22.2 360 1000
Soil 76.6 720 1000
Sediment 1 3.24e+003 0
Persistence Time: 445 hr