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CAS Num: 004643-25-8
SMILES : O=C(C=CC)CCC
CHEM : 2-Hepten-4-one
MOL FOR: C7 H12 O1
MOL WT : 112.17
------------------------------ 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) = 1.80
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 148.50 (Adapted Stein & Brown method)
Melting Pt (deg C): -43.31 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.49 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 731 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3087
log Kow used: 1.80 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 919.74 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 : 7.22E-005 atm-m3/mole (7.31E+000 Pa-m3/mole)
Group Method: 2.68E-005 atm-m3/mole (2.72E+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: 2.625E-004 atm-m3/mole (2.660E+001 Pa-m3/mole)
VP: 5.49 mm Hg (source: MPBPVP)
WS: 3.09E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.80 (KowWin est)
Log Kaw used: -2.530 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.330
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7010
Biowin2 (Non-Linear Model) : 0.7237
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9288 (weeks )
Biowin4 (Primary Survey Model) : 3.6637 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6082
Biowin6 (MITI Non-Linear Model): 0.7457
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1900
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): 672 Pa (5.04 mm Hg)
Log Koa (Koawin est ): 4.330
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.46E-009
Octanol/air (Koa) model: 5.25E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.61E-007
Mackay model : 3.57E-007
Octanol/air (Koa) model: 4.2E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 55.5675 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 62.4075 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 2.310 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 2.057 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):
2.59E-007 (Junge-Pankow, Mackay avg)
4.2E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 28.57 L/kg (MCI method)
Log Koc: 1.456 (MCI method)
Koc : 130.7 L/kg (Kow method)
Log Koc: 2.116 (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 = 0.857 (BCF = 7.188 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7144 days (HL = 0.193 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.813 (BCF = 6.5)
Log BAF Arnot-Gobas method (upper trophic) = 0.813 (BAF = 6.5)
log Kow used: 1.80 (estimated)
Volatilization from Water:
Henry LC: 2.68E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 24.22 hours (1.009 days)
Half-Life from Model Lake : 353 hours (14.71 days)
Removal In Wastewater Treatment:
Total removal: 3.52 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.98 percent
Total to Air: 1.45 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.624 4.22 1000
Water 33.7 360 1000
Soil 65.5 720 1000
Sediment 0.102 3.24e+003 0
Persistence Time: 370 hr