SMILES : O=C(CC(C(C(=O)C1)CCCCC)C1)C
CHEM : Cyclopentanone, 3-(2-oxopropyl)-2-pentyl-
CAS NUM: 040942-73-2
MOL FOR: C13 H22 O2
MOL WT : 210.32
------------------------------ EPI SUMMARY (v3.20) --------------------------
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) = 2.37
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 305.02 (Adapted Stein & Brown method)
Melting Pt (deg C): 76.18 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000908 (Modified Grain method)
Subcooled liquid VP: 0.00278 mm Hg (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 368.5
log Kow used: 2.37 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 435.59 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.42E-007 atm-m3/mole
Group Method: 1.77E-008 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 6.819E-007 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.37 (KowWin est)
Log Kaw used: -5.236 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.606
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7695
Biowin2 (Non-Linear Model) : 0.7231
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9878 (weeks )
Biowin4 (Primary Survey Model) : 3.7689 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6342
Biowin6 (MITI Non-Linear Model): 0.6275
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4557
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): 0.371 Pa (0.00278 mm Hg)
Log Koa (Koawin est ): 7.606
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.09E-006
Octanol/air (Koa) model: 9.91E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000292
Mackay model : 0.000647
Octanol/air (Koa) model: 0.000792
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 37.6421 E-12 cm3/molecule-sec
Half-Life = 0.284 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.410 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 0.00047 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 84.78
Log Koc: 1.928
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 1.123 (BCF = 13.26)
log Kow used: 2.37 (estimated)
Volatilization from Water:
Henry LC: 1.77E-008 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 7.196E+004 hours (2998 days)
Half-Life from Model Lake : 5.235E+005 hours (2.181E+004 days)
Removal In Wastewater Treatment:
Total removal: 2.78 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.68 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.217 6.82 1000
Water 22.3 360 1000
Soil 77.4 720 1000
Sediment 0.127 3.24e+003 0
Persistence Time: 610 hr