SMILES : O=C(C=CC(C)C)C
CHEM : 3-Hexen-2-one, 5-methyl-
CAS NUM: 005166-53-0
MOL FOR: C7 H12 O1
MOL WT : 112.17
------------------------------ EPI SUMMARY (v3.20) --------------------------
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) = 1.73
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 135.00 (Adapted Stein & Brown method)
Melting Pt (deg C): -54.75 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 9.89 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3567
log Kow used: 1.73 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1541.4 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Vinyl/Allyl Ketones
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 7.22E-005 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 4.092E-004 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.73 (KowWin est)
Log Kaw used: -2.530 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.260
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) : 0.4591
Biowin6 (MITI Non-Linear Model): 0.5340
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1074
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 1.22E+003 Pa (9.16 mm Hg)
Log Koa (Koawin est ): 4.260
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.46E-009
Octanol/air (Koa) model: 4.47E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 8.87E-008
Mackay model : 1.97E-007
Octanol/air (Koa) model: 3.57E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 53.1366 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 59.9766 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 2.416 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 2.140 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): 1.43E-007 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 20.13
Log Koc: 1.304
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 0.632 (BCF = 4.283)
log Kow used: 1.73 (estimated)
Volatilization from Water:
Henry LC: 7.22E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 15.98 hours
Half-Life from Model Lake : 194.3 hours (8.095 days)
Removal In Wastewater Treatment:
Total removal: 5.65 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.91 percent
Total to Air: 3.65 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.793 3.8 1000
Water 35.9 360 1000
Soil 63.2 720 1000
Sediment 0.0988 3.24e+003 0
Persistence Time: 314 hr