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CAS Number: 86883-66-1
SMILES : CC(C)=CCC(=O)CC
CHEM :
MOL FOR: C8 H14 O1
MOL WT : 126.20
------------------------------ EPI SUMMARY (v4.10) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 2.06
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 164.35 (Adapted Stein & Brown method)
Melting Pt (deg C): -40.02 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.7 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 360 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1651
log Kow used: 2.06 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4364.1 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 : 2.12E-004 atm-m3/mole (2.15E+001 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 2.716E-004 atm-m3/mole (2.752E+001 Pa-m3/mole)
VP: 2.7 mm Hg (source: MPBPVP)
WS: 1.65E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.06 (KowWin est)
Log Kaw used: -2.062 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.122
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6943
Biowin2 (Non-Linear Model) : 0.6821
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8978 (weeks )
Biowin4 (Primary Survey Model) : 3.6434 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5607
Biowin6 (MITI Non-Linear Model): 0.6596
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1839
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): 329 Pa (2.47 mm Hg)
Log Koa (Koawin est ): 4.122
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.11E-009
Octanol/air (Koa) model: 3.25E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.29E-007
Mackay model : 7.29E-007
Octanol/air (Koa) model: 2.6E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 89.1034 E-12 cm3/molecule-sec
Half-Life = 0.120 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.440 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec
Half-Life = 0.027 Days (at 7E11 mol/cm3)
Half-Life = 38.378 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
5.29E-007 (Junge-Pankow, Mackay avg)
2.6E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 43.79 L/kg (MCI method)
Log Koc: 1.641 (MCI method)
Koc : 182 L/kg (Kow method)
Log Koc: 2.260 (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 v3.01):
Log BCF from regression-based method = 1.027 (BCF = 10.65 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5246 days (HL = 0.2988 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.055 (BCF = 11.34)
Log BAF Arnot-Gobas method (upper trophic) = 1.055 (BAF = 11.34)
log Kow used: 2.06 (estimated)
Volatilization from Water:
Henry LC: 0.000212 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.249 hours
Half-Life from Model Lake : 140.5 hours (5.856 days)
Removal In Wastewater Treatment:
Total removal: 11.34 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.05 percent
Total to Air: 9.20 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.154 0.523 1000
Water 32.9 360 1000
Soil 66.9 720 1000
Sediment 0.12 3.24e+003 0
Persistence Time: 273 hr