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CAS Num: 000623-22-3
SMILES : O=C(OCCC)C=Cc(occ1)c1
CHEM : 2-Propenoic acid, 3-(2-furanyl)-, propyl ester
MOL FOR: C10 H12 O3
MOL WT : 180.21
------------------------------ 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) = 2.71
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 244.61 (Adapted Stein & Brown method)
Melting Pt (deg C): 25.73 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0345 (Modified Grain method)
VP (Pa, 25 deg C) : 4.6 (Modified Grain method)
Subcooled liquid VP: 0.0351 mm Hg (25 deg C, Mod-Grain method)
: 4.67 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 267
log Kow used: 2.71 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 596.27 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acrylates
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.28E-006 atm-m3/mole (7.38E-001 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: 3.064E-005 atm-m3/mole (3.104E+000 Pa-m3/mole)
VP: 0.0345 mm Hg (source: MPBPVP)
WS: 267 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.71 (KowWin est)
Log Kaw used: -3.526 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.236
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) : 0.6560
Biowin6 (MITI Non-Linear Model): 0.7437
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5470
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): 4.68 Pa (0.0351 mm Hg)
Log Koa (Koawin est ): 6.236
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.41E-007
Octanol/air (Koa) model: 4.23E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.32E-005
Mackay model : 5.13E-005
Octanol/air (Koa) model: 3.38E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 60.9705 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 63.6305 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 2.105 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 2.017 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
3.72E-005 (Junge-Pankow, Mackay avg)
3.38E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 398.5 L/kg (MCI method)
Log Koc: 2.600 (MCI method)
Koc : 228.3 L/kg (Kow method)
Log Koc: 2.358 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 9.614E-003 L/mol-sec
Kb Half-Life at pH 8: 2.285 years
Kb Half-Life at pH 7: 22.845 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.454 (BCF = 28.47 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9939 days (HL = 0.1014 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.356 (BCF = 22.7)
Log BAF Arnot-Gobas method (upper trophic) = 1.356 (BAF = 22.7)
log Kow used: 2.71 (estimated)
Volatilization from Water:
Henry LC: 7.28E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 109.3 hours (4.556 days)
Half-Life from Model Lake : 1305 hours (54.39 days)
Removal In Wastewater Treatment:
Total removal: 4.25 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 3.74 percent
Total to Air: 0.40 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.376 3.63 1000
Water 25.2 360 1000
Soil 74 720 1000
Sediment 0.412 3.24e+003 0
Persistence Time: 453 hr