SMILES : O=C(C(C(C=C(C1)C)C)C1)C(C)(C)C
CHEM : 1-Propanone, 1-(2,4-dimethyl-3-cyclohexen-1-yl)-2,2-dimethyl-
CAS NUM: 069929-17-5
MOL FOR: C13 H22 O1
MOL WT : 194.32
------------------------------ 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) = 4.15
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 245.95 (Adapted Stein & Brown method)
Melting Pt (deg C): 30.92 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0466 (Modified Grain method)
Subcooled liquid VP: 0.0526 mm Hg (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 13.45
log Kow used: 4.15 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 91.786 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 3.86E-004 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 8.859E-004 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.15 (KowWin est)
Log Kaw used: -1.802 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.952
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4779
Biowin2 (Non-Linear Model) : 0.1271
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5351 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3917 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3920
Biowin6 (MITI Non-Linear Model): 0.1807
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5225
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): 7.01 Pa (0.0526 mm Hg)
Log Koa (Koawin est ): 5.952
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.28E-007
Octanol/air (Koa) model: 2.2E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.55E-005
Mackay model : 3.42E-005
Octanol/air (Koa) model: 1.76E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 104.1910 E-12 cm3/molecule-sec
Half-Life = 0.103 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.232 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec
Half-Life = 0.027 Days (at 7E11 mol/cm3)
Half-Life = 38.378 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi): 2.48E-005 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 545.1
Log Koc: 2.736
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 = 2.493 (BCF = 311.1)
log Kow used: 4.15 (estimated)
Volatilization from Water:
Henry LC: 0.000386 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7.245 hours
Half-Life from Model Lake : 155.5 hours (6.478 days)
Removal In Wastewater Treatment:
Total removal: 44.76 percent
Total biodegradation: 0.34 percent
Total sludge adsorption: 35.06 percent
Total to Air: 9.36 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0371 0.508 1000
Water 10.4 900 1000
Soil 86.1 1.8e+003 1000
Sediment 3.48 8.1e+003 0
Persistence Time: 971 hr