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CAS Num: 001128-08-1
SMILES : O=C(C(=C(C1)C)CCCCC)C1
CHEM : 2-Cyclopenten-1-one, 3-methyl-2-pentyl-
MOL FOR: C11 H18 O1
MOL WT : 166.27
------------------------------ 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) = 3.77
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 250.68 (Adapted Stein & Brown method)
Melting Pt (deg C): 41.22 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0298 (Modified Grain method)
VP (Pa, 25 deg C) : 3.97 (Modified Grain method)
BP (exp database): 140-147 @ 22 mm Hg deg C
Subcooled liquid VP: 0.0417 mm Hg (25 deg C, Mod-Grain method)
: 5.57 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 38.82
log Kow used: 3.77 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 25.054 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Ketones
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.38E-004 atm-m3/mole (1.40E+001 Pa-m3/mole)
Group Method: 8.29E-005 atm-m3/mole (8.40E+000 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 1.679E-004 atm-m3/mole (1.702E+001 Pa-m3/mole)
VP: 0.0298 mm Hg (source: MPBPVP)
WS: 38.8 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.77 (KowWin est)
Log Kaw used: -2.249 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.019
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7837
Biowin2 (Non-Linear Model) : 0.8848
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1076 (weeks )
Biowin4 (Primary Survey Model) : 3.8547 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5732
Biowin6 (MITI Non-Linear Model): 0.6876
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1687
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): 5.56 Pa (0.0417 mm Hg)
Log Koa (Koawin est ): 6.019
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.4E-007
Octanol/air (Koa) model: 2.56E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.95E-005
Mackay model : 4.32E-005
Octanol/air (Koa) model: 2.05E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 107.3097 E-12 cm3/molecule-sec
Half-Life = 0.100 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.196 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 48.059372 E-17 cm3/molecule-sec
Half-Life = 0.024 Days (at 7E11 mol/cm3)
Half-Life = 34.337 Min
Fraction sorbed to airborne particulates (phi):
3.13E-005 (Junge-Pankow, Mackay avg)
2.05E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 295.1 L/kg (MCI method)
Log Koc: 2.470 (MCI method)
Koc : 1607 L/kg (Kow method)
Log Koc: 3.206 (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 = 2.153 (BCF = 142.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1720 days (HL = 0.6729 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.289 (BCF = 194.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.289 (BAF = 194.5)
log Kow used: 3.77 (estimated)
Volatilization from Water:
Henry LC: 8.29E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 10.42 hours
Half-Life from Model Lake : 221.8 hours (9.243 days)
Removal In Wastewater Treatment:
Total removal: 23.69 percent
Total biodegradation: 0.24 percent
Total sludge adsorption: 20.16 percent
Total to Air: 3.30 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0654 0.462 1000
Water 23.2 360 1000
Soil 76.4 720 1000
Sediment 0.299 3.24e+003 0
Persistence Time: 416 hr