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CAS Num: 068922-13-4
SMILES : O=C(C(OCCCCC)=C(C1)C)C1
CHEM : 2-Cyclopenten-1-one, 3-methyl-2-(pentyloxy)-
MOL FOR: C11 H18 O2
MOL WT : 182.26
------------------------------ 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) = 3.01
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 268.33 (Adapted Stein & Brown method)
Melting Pt (deg C): 57.49 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00875 (Modified Grain method)
VP (Pa, 25 deg C) : 1.17 (Modified Grain method)
Subcooled liquid VP: 0.0175 mm Hg (25 deg C, Mod-Grain method)
: 2.33 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 144.1
log Kow used: 3.01 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 516.85 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Ketones
Vinyl/Allyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.78E-005 atm-m3/mole (5.86E+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: 1.456E-005 atm-m3/mole (1.475E+000 Pa-m3/mole)
VP: 0.00875 mm Hg (source: MPBPVP)
WS: 144 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.01 (KowWin est)
Log Kaw used: -2.627 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.637
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4287
Biowin2 (Non-Linear Model) : 0.1655
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0636 (weeks )
Biowin4 (Primary Survey Model) : 3.8219 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5271
Biowin6 (MITI Non-Linear Model): 0.5548
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4260
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): 2.33 Pa (0.0175 mm Hg)
Log Koa (Koawin est ): 5.637
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.29E-006
Octanol/air (Koa) model: 1.06E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.64E-005
Mackay model : 0.000103
Octanol/air (Koa) model: 8.51E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 145.4765 E-12 cm3/molecule-sec
Half-Life = 0.074 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.882 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 36.968750 E-17 cm3/molecule-sec
Half-Life = 0.031 Days (at 7E11 mol/cm3)
Half-Life = 44.639 Min
Fraction sorbed to airborne particulates (phi):
7.46E-005 (Junge-Pankow, Mackay avg)
8.51E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 72.27 L/kg (MCI method)
Log Koc: 1.859 (MCI method)
Koc : 495.5 L/kg (Kow method)
Log Koc: 2.695 (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 = 1.654 (BCF = 45.03 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4688 days (HL = 0.3398 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.784 (BCF = 60.77)
Log BAF Arnot-Gobas method (upper trophic) = 1.784 (BAF = 60.77)
log Kow used: 3.01 (estimated)
Volatilization from Water:
Henry LC: 5.78E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 15.05 hours
Half-Life from Model Lake : 277.4 hours (11.56 days)
Removal In Wastewater Treatment:
Total removal: 8.54 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 5.56 percent
Total to Air: 2.86 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0833 0.523 1000
Water 28.3 360 1000
Soil 71.5 720 1000
Sediment 0.135 3.24e+003 0
Persistence Time: 381 hr