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CAS Number: 82456-34-6
SMILES : CCCCC(=O)C=CCC
CHEM :
MOL FOR: C9 H16 O1
MOL WT : 140.23
------------------------------ 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) = 2.79
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 190.95 (Adapted Stein & Brown method)
Melting Pt (deg C): -19.64 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.794 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 106 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 349.5
log Kow used: 2.79 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 96.955 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 : 1.27E-004 atm-m3/mole (1.29E+001 Pa-m3/mole)
Group Method: 6.43E-005 atm-m3/mole (6.52E+000 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: 4.192E-004 atm-m3/mole (4.247E+001 Pa-m3/mole)
VP: 0.794 mm Hg (source: MPBPVP)
WS: 350 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.79 (KowWin est)
Log Kaw used: -2.285 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.075
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9045
Biowin2 (Non-Linear Model) : 0.9860
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.4635 (days-weeks )
Biowin4 (Primary Survey Model) : 4.1613 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6236
Biowin6 (MITI Non-Linear Model): 0.7549
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3935
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): 96.9 Pa (0.727 mm Hg)
Log Koa (Koawin est ): 5.075
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.09E-008
Octanol/air (Koa) model: 2.92E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.12E-006
Mackay model : 2.48E-006
Octanol/air (Koa) model: 2.33E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 58.5194 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 65.3594 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 2.193 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.964 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.568750 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec [Trans-]
Half-Life = 2.015 Days (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.007 Days (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
1.8E-006 (Junge-Pankow, Mackay avg)
2.33E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 94.89 L/kg (MCI method)
Log Koc: 1.977 (MCI method)
Koc : 461.2 L/kg (Kow method)
Log Koc: 2.664 (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 = 1.505 (BCF = 31.97 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3678 days (HL = 0.4287 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.672 (BCF = 46.96)
Log BAF Arnot-Gobas method (upper trophic) = 1.672 (BAF = 46.96)
log Kow used: 2.79 (estimated)
Volatilization from Water:
Henry LC: 6.43E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 11.99 hours
Half-Life from Model Lake : 230.1 hours (9.588 days)
Removal In Wastewater Treatment:
Total removal: 7.37 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 4.06 percent
Total to Air: 3.21 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.852 4.02 1000
Water 28.7 208 1000
Soil 70.3 416 1000
Sediment 0.141 1.87e+003 0
Persistence Time: 252 hr