SMILES : O=C(C(CC1)CC=CCCCCC)C1
CHEM : Cyclopentanone, 2-(2-octenyl)-
CAS NUM: 065737-52-2
MOL FOR: C13 H22 O1
MOL WT : 194.32
------------------------------ 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) = 4.28
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 284.71 (Adapted Stein & Brown method)
Melting Pt (deg C): 44.86 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0051 (Modified Grain method)
Subcooled liquid VP: 0.00774 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): 10.45
log Kow used: 4.28 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 21.767 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 3.27E-004 atm-m3/mole
Group Method: 5.87E-005 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 1.248E-004 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.28 (KowWin est)
Log Kaw used: -1.874 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.154
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7703
Biowin2 (Non-Linear Model) : 0.8375
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0456 (weeks )
Biowin4 (Primary Survey Model) : 3.8142 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5833
Biowin6 (MITI Non-Linear Model): 0.6349
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2908
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): 1.03 Pa (0.00774 mm Hg)
Log Koa (Koawin est ): 6.154
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.91E-006
Octanol/air (Koa) model: 3.5E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000105
Mackay model : 0.000233
Octanol/air (Koa) model: 2.8E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 73.0288 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 80.6288 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.758 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.592 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi): 0.000169 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 1033
Log Koc: 3.014
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 = 2.592 (BCF = 390.7)
log Kow used: 4.28 (estimated)
Volatilization from Water:
Henry LC: 5.87E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 24.93 hours (1.039 days)
Half-Life from Model Lake : 284.1 hours (11.84 days)
Removal In Wastewater Treatment:
Total removal: 45.40 percent
Total biodegradation: 0.42 percent
Total sludge adsorption: 43.33 percent
Total to Air: 1.65 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.153 1.32 1000
Water 20.8 360 1000
Soil 74.2 720 1000
Sediment 4.88 3.24e+003 0
Persistence Time: 465 hr