SMILES : O=C(CCC1)C1
CHEM : Cyclopentanone
CAS NUM: 000120-92-3
MOL FOR: C5 H8 O1
MOL WT : 84.12
------------------------------ 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) = 0.63
Log Kow (Exper. database match) = 0.38
Exper. Ref: DAYLIGHT (2003)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 130.58 (Adapted Stein & Brown method)
Melting Pt (deg C): -40.55 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 12 (Mean VP of Antoine & Grain methods)
MP (exp database): -51.3 deg C
BP (exp database): 130.5 deg C
VP (exp database): 1.14E+01 mm Hg at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 6.081e+004
log Kow used: 0.38 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 80805 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 3.85E-005 atm-m3/mole
Group Method: 9.09E-006 atm-m3/mole
Exper Database: 1.00E-05 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 2.184E-005 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.38 (exp database)
Log Kaw used: -3.388 (exp database)
Log Koa (KOAWIN v1.10 estimate): 3.768
Log Koa (experimental database): 3.670
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7143
Biowin2 (Non-Linear Model) : 0.7960
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9908 (weeks )
Biowin4 (Primary Survey Model) : 3.7042 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6585
Biowin6 (MITI Non-Linear Model): 0.8672
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0359
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): 1.52E+003 Pa (11.4 mm Hg)
Log Koa (Exp database): 3.670
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.97E-009
Octanol/air (Koa) model: 1.15E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 7.13E-008
Mackay model : 1.58E-007
Octanol/air (Koa) model: 9.19E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 6.8378 E-12 cm3/molecule-sec
Half-Life = 1.564 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 18.771 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 1.15E-007 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 8.214
Log Koc: 0.915
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 = 0.500 (BCF = 3.162)
log Kow used: 0.38 (expkow database)
Volatilization from Water:
Henry LC: 1E-005 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 83.23 hours (3.468 days)
Half-Life from Model Lake : 672.9 hours (28.04 days)
Removal In Wastewater Treatment:
Total removal: 2.41 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 percent
Total to Air: 0.56 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 6.11 87.3 1000
Water 45.2 360 1000
Soil 48.6 720 1000
Sediment 0.0846 3.24e+003 0
Persistence Time: 346 hr