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CAS Number: 83783-84-0
SMILES : CC=C(C)C(=O)OCc1ccco1
CHEM : furan-2-ylmethyl (E)-2-methylbut-2-enoate
MOL FOR: C10 H12 O3
MOL WT : 180.21
------------------------------ 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) = 2.77
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 239.73 (Adapted Stein & Brown method)
Melting Pt (deg C): 17.33 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.047 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 6.26 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 239
log Kow used: 2.77 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 979.93 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Methacrylates
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.83E-005 atm-m3/mole (1.85E+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: 4.663E-005 atm-m3/mole (4.725E+000 Pa-m3/mole)
VP: 0.047 mm Hg (source: MPBPVP)
WS: 239 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.77 (KowWin est)
Log Kaw used: -3.126 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.896
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8359
Biowin2 (Non-Linear Model) : 0.9893
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9412 (weeks )
Biowin4 (Primary Survey Model) : 3.8167 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4957
Biowin6 (MITI Non-Linear Model): 0.5182
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4816
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): 6 Pa (0.045 mm Hg)
Log Koa (Koawin est ): 5.896
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5E-007
Octanol/air (Koa) model: 1.93E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.81E-005
Mackay model : 4E-005
Octanol/air (Koa) model: 1.55E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 132.8178 E-12 cm3/molecule-sec
Half-Life = 0.081 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.966 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec
Half-Life = 0.155 Days (at 7E11 mol/cm3)
Half-Life = 3.720 Hrs
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
2.9E-005 (Junge-Pankow, Mackay avg)
1.55E-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 : 246.4 L/kg (Kow method)
Log Koc: 2.392 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.693E-002 L/mol-sec
Kb Half-Life at pH 8: 217.211 days
Kb Half-Life at pH 7: 5.947 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.491 (BCF = 31 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.2153 days (HL = 0.06092 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.237 (BCF = 17.28)
Log BAF Arnot-Gobas method (upper trophic) = 1.237 (BAF = 17.28)
log Kow used: 2.77 (estimated)
Volatilization from Water:
Henry LC: 1.83E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 44.32 hours (1.847 days)
Half-Life from Model Lake : 596 hours (24.83 days)
Removal In Wastewater Treatment:
Total removal: 5.10 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 4.01 percent
Total to Air: 0.98 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.145 1.27 1000
Water 24.9 360 1000
Soil 74.6 720 1000
Sediment 0.373 3.24e+003 0
Persistence Time: 445 hr