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CAS Number: 2918-13-0
SMILES : CCCCC(=O)C=C
CHEM : hept-1-en-3-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) = 1.88
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 139.97 (Adapted Stein & Brown method)
Melting Pt (deg C): -44.14 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.98 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 1.06E+003 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2645
log Kow used: 1.88 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 430.17 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 : 6.11E-005 atm-m3/mole (6.20E+000 Pa-m3/mole)
Group Method: 3.88E-005 atm-m3/mole (3.93E+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: 4.453E-004 atm-m3/mole (4.512E+001 Pa-m3/mole)
VP: 7.98 mm Hg (source: MPBPVP)
WS: 2.65E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.88 (KowWin est)
Log Kaw used: -2.602 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.482
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) : 0.6634
Biowin6 (MITI Non-Linear Model): 0.8197
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0957
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): 981 Pa (7.36 mm Hg)
Log Koa (Koawin est ): 4.482
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.06E-009
Octanol/air (Koa) model: 7.45E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.1E-007
Mackay model : 2.45E-007
Octanol/air (Koa) model: 5.96E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 30.3281 E-12 cm3/molecule-sec
Half-Life = 0.353 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.232 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec
Half-Life = 6.549 Days (at 7E11 mol/cm3)
Fraction sorbed to airborne particulates (phi):
1.77E-007 (Junge-Pankow, Mackay avg)
5.96E-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 : 144.7 L/kg (Kow method)
Log Koc: 2.161 (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 = 0.908 (BCF = 8.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7782 days (HL = 0.1667 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.865 (BCF = 7.334)
Log BAF Arnot-Gobas method (upper trophic) = 0.865 (BAF = 7.334)
log Kow used: 1.88 (estimated)
Volatilization from Water:
Henry LC: 3.88E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 17.06 hours
Half-Life from Model Lake : 274.9 hours (11.46 days)
Removal In Wastewater Treatment:
Total removal: 4.17 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.02 percent
Total to Air: 2.06 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.22 8.03 1000
Water 33.6 360 1000
Soil 65.1 720 1000
Sediment 0.102 3.24e+003 0
Persistence Time: 359 hr