SMILES : CC(C)=CC(=O)C(C)(C)C=C
CHEM : 3,3,6-trimethylhepta-1,5-dien-4-one
CAS NUM: 000546-49-6
MOL FOR: C10 H16 O1
MOL WT : 152.24
------------------------------ 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) = 3.09
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 183.85 (Adapted Stein & Brown method)
Melting Pt (deg C): -22.73 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.11 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 172
log Kow used: 3.09 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 127.93 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 : 1.49E-004 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 1.293E-003 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.09 (KowWin est)
Log Kaw used: -2.215 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.305
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4980
Biowin2 (Non-Linear Model) : 0.2093
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6281 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4524 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4710
Biowin6 (MITI Non-Linear Model): 0.3905
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5024
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): 135 Pa (1.01 mm Hg)
Log Koa (Koawin est ): 5.305
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.23E-008
Octanol/air (Koa) model: 4.95E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 8.05E-007
Mackay model : 1.78E-006
Octanol/air (Koa) model: 3.96E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 105.8428 E-12 cm3/molecule-sec
Half-Life = 0.101 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.213 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 7.568750 E-17 cm3/molecule-sec
Half-Life = 0.151 Days (at 7E11 mol/cm3)
Half-Life = 3.634 Hrs
Fraction sorbed to airborne particulates (phi): 1.29E-006 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 95.52
Log Koc: 1.980
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 = 1.675 (BCF = 47.36)
log Kow used: 3.09 (estimated)
Volatilization from Water:
Henry LC: 0.000149 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 10.88 hours
Half-Life from Model Lake : 170.1 hours (7.087 days)
Removal In Wastewater Treatment:
Total removal: 12.83 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 6.16 percent
Total to Air: 6.54 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.118 1.45 1000
Water 14.9 900 1000
Soil 84.6 1.8e+003 1000
Sediment 0.415 8.1e+003 0
Persistence Time: 860 hr