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CAS Num: 018402-82-9
SMILES : O=C(C)C=CCCCC
CHEM : 3-OCTEN-2-ONE, (E)-
MOL FOR: C8 H14 O1
MOL WT : 126.20
------------------------------ 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) = 2.29
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 170.18 (Adapted Stein & Brown method)
Melting Pt (deg C): -31.34 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.08 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 277 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1045
log Kow used: 2.29 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 300.48 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 : 9.58E-005 atm-m3/mole (9.71E+000 Pa-m3/mole)
Group Method: 4.55E-005 atm-m3/mole (4.62E+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: 3.305E-004 atm-m3/mole (3.349E+001 Pa-m3/mole)
VP: 2.08 mm Hg (source: MPBPVP)
WS: 1.05E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.29 (KowWin est)
Log Kaw used: -2.407 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.697
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8027
Biowin2 (Non-Linear Model) : 0.9313
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1961 (weeks )
Biowin4 (Primary Survey Model) : 3.9125 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6159
Biowin6 (MITI Non-Linear Model): 0.7503
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1018
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): 252 Pa (1.89 mm Hg)
Log Koa (Koawin est ): 4.697
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.19E-008
Octanol/air (Koa) model: 1.22E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.3E-007
Mackay model : 9.52E-007
Octanol/air (Koa) model: 9.77E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 54.7400 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 61.5800 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 2.345 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 2.084 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.535625 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 3.071250 E-17 cm3/molecule-sec [Trans-]
Half-Life = 17.911 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 8.955 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
6.91E-007 (Junge-Pankow, Mackay avg)
9.77E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 49.75 L/kg (MCI method)
Log Koc: 1.697 (MCI method)
Koc : 244 L/kg (Kow method)
Log Koc: 2.387 (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 = 1.181 (BCF = 15.16 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5411 days (HL = 0.2877 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.246 (BCF = 17.62)
Log BAF Arnot-Gobas method (upper trophic) = 1.246 (BAF = 17.62)
log Kow used: 2.29 (estimated)
Volatilization from Water:
Henry LC: 4.55E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 15.6 hours
Half-Life from Model Lake : 264.4 hours (11.02 days)
Removal In Wastewater Treatment:
Total removal: 4.95 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.48 percent
Total to Air: 2.38 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.566 3.72 1000
Water 30.3 360 1000
Soil 69 720 1000
Sediment 0.118 3.24e+003 0
Persistence Time: 375 hr