SMILES : O=C(C(=CCCC1(C)C)C1)CCC=C
CHEM : 4-Penten-1-one, 1-(5,5-dimethyl-1-cyclohexen-1-yl)-
CAS NUM: 056973-85-4
MOL FOR: C13 H20 O1
MOL WT : 192.30
------------------------------ 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) = 4.45
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 257.90 (Adapted Stein & Brown method)
Melting Pt (deg C): 46.38 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0187 (Modified Grain method)
Subcooled liquid VP: 0.0293 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): 7.642
log Kow used: 4.45 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6.0873 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 : 1.53E-004 atm-m3/mole
Group Method: 6.00E-005 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 6.192E-004 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.45 (KowWin est)
Log Kaw used: -2.204 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.654
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4789
Biowin2 (Non-Linear Model) : 0.1303
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5396 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3946 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5090
Biowin6 (MITI Non-Linear Model): 0.4820
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.6513
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): 3.91 Pa (0.0293 mm Hg)
Log Koa (Koawin est ): 6.654
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.68E-007
Octanol/air (Koa) model: 1.11E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.77E-005
Mackay model : 6.14E-005
Octanol/air (Koa) model: 8.85E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 113.0595 E-12 cm3/molecule-sec
Half-Life = 0.095 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.135 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 8.593750 E-17 cm3/molecule-sec
Half-Life = 0.133 Days (at 7E11 mol/cm3)
Half-Life = 3.200 Hrs
Fraction sorbed to airborne particulates (phi): 4.46E-005 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 721.7
Log Koc: 2.858
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 = 2.723 (BCF = 528.9)
log Kow used: 4.45 (estimated)
Volatilization from Water:
Henry LC: 6E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 24.35 hours (1.015 days)
Half-Life from Model Lake : 279.3 hours (11.64 days)
Removal In Wastewater Treatment:
Total removal: 54.29 percent
Total biodegradation: 0.49 percent
Total sludge adsorption: 52.42 percent
Total to Air: 1.37 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0689 1.33 1000
Water 13.1 900 1000
Soil 78.1 1.8e+003 1000
Sediment 8.74 8.1e+003 0
Persistence Time: 1.1e+003 hr