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CAS Number: 38397-37-4
SMILES : CCC=CCC(=O)C
CHEM : (4Z)-hept-4-en-2-one
MOL FOR: C7 H12 O1
MOL WT : 112.17
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 1.51
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP 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): 5445
log Kow used: 1.51 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 8128.1 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 : 1.35E-004 atm-m3/mole (1.37E+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: 1.488E-004 atm-m3/mole (1.508E+001 Pa-m3/mole)
VP: 5.49 mm Hg (source: MPBPVP)
WS: 5.45E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.51 (KowWin est)
Log Kaw used: -2.258 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.768
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8094
Biowin2 (Non-Linear Model) : 0.9430
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2271 (weeks )
Biowin4 (Primary Survey Model) : 3.9327 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6082
Biowin6 (MITI Non-Linear Model): 0.7457
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1277
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 ): 3.768
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.46E-009
Octanol/air (Koa) model: 1.44E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.61E-007
Mackay model : 3.57E-007
Octanol/air (Koa) model: 1.15E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 58.3038 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 65.9038 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 2.201 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.948 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
2.59E-007 (Junge-Pankow, Mackay avg)
1.15E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 27.3 L/kg (MCI method)
Log Koc: 1.436 (MCI method)
Koc : 90.35 L/kg (Kow method)
Log Koc: 1.956 (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 = 0.666 (BCF = 4.637 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7689 days (HL = 0.1702 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.582 (BCF = 3.819)
Log BAF Arnot-Gobas method (upper trophic) = 0.582 (BAF = 3.819)
log Kow used: 1.51 (estimated)
Volatilization from Water:
Henry LC: 0.000135 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.674 hours
Half-Life from Model Lake : 150.7 hours (6.279 days)
Removal In Wastewater Treatment:
Total removal: 8.20 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.78 percent
Total to Air: 6.33 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.384 1.43 1000
Water 35.5 360 1000
Soil 64 720 1000
Sediment 0.105 3.24e+003 0
Persistence Time: 281 hr