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CAS Num: 040942-73-2
SMILES : O=C(CC(C(C(=O)C1)CCCCC)C1)C
CHEM : Cyclopentanone, 3-(2-oxopropyl)-2-pentyl-
MOL FOR: C13 H22 O2
MOL WT : 210.32
------------------------------ 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) = 2.37
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
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)
VP (Pa, 25 deg C) : 0.121 (Modified Grain method)
Subcooled liquid VP: 0.00278 mm Hg (25 deg C, Mod-Grain method)
: 0.37 Pa (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 v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.42E-007 atm-m3/mole (1.44E-002 Pa-m3/mole)
Group Method: 1.77E-008 atm-m3/mole (1.80E-003 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: 6.819E-007 atm-m3/mole (6.909E-002 Pa-m3/mole)
VP: 0.000908 mm Hg (source: MPBPVP)
WS: 369 mg/L (source: WSKOWWIN)
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-Pankow, Mackay avg)
0.000792 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 116.8 L/kg (MCI method)
Log Koc: 2.068 (MCI method)
Koc : 423.8 L/kg (Kow method)
Log Koc: 2.627 (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 = 1.229 (BCF = 16.93 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8461 days (HL = 0.1425 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.220 (BCF = 16.61)
Log BAF Arnot-Gobas method (upper trophic) = 1.220 (BAF = 16.61)
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: 4.797E+004 hours (1999 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 0.215 6.82 1000
Water 21.7 360 1000
Soil 77.9 720 1000
Sediment 0.141 3.24e+003 0
Persistence Time: 615 hr