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CAS Num: 021963-26-8
SMILES : O=C(OC1CCCCC)C=C1
CHEM : 2(5H)-FURANONE, 5-PENTYL-
MOL FOR: C9 H14 O2
MOL WT : 154.21
------------------------------ 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) = 1.86
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 267.68 (Adapted Stein & Brown method)
Melting Pt (deg C): 10.85 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0105 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 1.4 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1871
log Kow used: 1.86 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 193.2 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acrylates
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.98E-004 atm-m3/mole (2.01E+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: 1.139E-006 atm-m3/mole (1.154E-001 Pa-m3/mole)
VP: 0.0105 mm Hg (source: MPBPVP)
WS: 1.87E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.86 (KowWin est)
Log Kaw used: -2.092 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.952
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9567
Biowin2 (Non-Linear Model) : 0.9988
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2969 (days-weeks )
Biowin4 (Primary Survey Model) : 4.1233 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8200
Biowin6 (MITI Non-Linear Model): 0.8989
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6070
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): 1.43 Pa (0.0107 mm Hg)
Log Koa (Koawin est ): 3.952
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.1E-006
Octanol/air (Koa) model: 2.2E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 7.59E-005
Mackay model : 0.000168
Octanol/air (Koa) model: 1.76E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 19.2787 E-12 cm3/molecule-sec
Half-Life = 0.555 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.658 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec
Half-Life = 1.007 Days (at 7E11 mol/cm3)
Half-Life = 24.179 Hrs
Fraction sorbed to airborne particulates (phi):
0.000122 (Junge-Pankow, Mackay avg)
1.76E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 120 L/kg (MCI method)
Log Koc: 2.079 (MCI method)
Koc : 77.33 L/kg (Kow method)
Log Koc: 1.888 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 0.895 (BCF = 7.852 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.5348 days (HL = 0.02919 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.605 (BCF = 4.028)
Log BAF Arnot-Gobas method (upper trophic) = 0.605 (BAF = 4.028)
log Kow used: 1.86 (estimated)
Volatilization from Water:
Henry LC: 0.000198 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.939 hours
Half-Life from Model Lake : 158 hours (6.584 days)
Removal In Wastewater Treatment:
Total removal: 10.70 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.90 percent
Total to Air: 8.72 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.1 8.59 1000
Water 27.2 208 1000
Soil 70.6 416 1000
Sediment 0.153 1.87e+003 0
Persistence Time: 235 hr