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CAS Num: 067801-32-5
SMILES : O=C(C=CC(C(C(C=C1C)C)C)C1)CC
CHEM : 4-Penten-3-one, 5-(3,5,6-trimethyl-3-cyclohexen-1-yl)-
MOL FOR: C14 H22 O1
MOL WT : 206.33
------------------------------ EPI SUMMARY (v4.00) --------------------------
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) = 4.75
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 279.83 (Adapted Stein & Brown method)
Melting Pt (deg C): 40.57 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00714 (Modified Grain method)
VP (Pa, 25 deg C) : 0.952 (Modified Grain method)
Subcooled liquid VP: 0.00988 mm Hg (25 deg C, Mod-Grain method)
: 1.32 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3.571
log Kow used: 4.75 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.0006 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 : 2.40E-004 atm-m3/mole (2.43E+001 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 5.428E-004 atm-m3/mole (5.500E+001 Pa-m3/mole)
VP: 0.00714 mm Hg (source: MPBPVP)
WS: 3.57 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.75 (KowWin est)
Log Kaw used: -2.008 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.758
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6561
Biowin2 (Non-Linear Model) : 0.4075
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7207 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5278 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3427
Biowin6 (MITI Non-Linear Model): 0.1037
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0703
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): 1.32 Pa (0.00988 mm Hg)
Log Koa (Koawin est ): 6.758
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.28E-006
Octanol/air (Koa) model: 1.41E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 8.23E-005
Mackay model : 0.000182
Octanol/air (Koa) model: 0.000112
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 148.7665 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 155.6065 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.863 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.825 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 43.568748 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 44.137501 E-17 cm3/molecule-sec [Trans-]
Half-Life = 0.631 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 0.623 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.000132 (Junge-Pankow, Mackay avg)
0.000112 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1384 L/kg (MCI method)
Log Koc: 3.141 (MCI method)
Koc : 5598 L/kg (Kow method)
Log Koc: 3.748 (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 = 2.800 (BCF = 631.5 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.6486 days (HL = 4.452 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.136 (BCF = 1367)
Log BAF Arnot-Gobas method (upper trophic) = 3.158 (BAF = 1438)
log Kow used: 4.75 (estimated)
Volatilization from Water:
Henry LC: 0.00024 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.97 hours
Half-Life from Model Lake : 174.7 hours (7.278 days)
Removal In Wastewater Treatment:
Total removal: 69.82 percent
Total biodegradation: 0.59 percent
Total sludge adsorption: 66.24 percent
Total to Air: 2.99 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0362 0.462 1000
Water 12.4 900 1000
Soil 86.6 1.8e+003 1000
Sediment 0.958 8.1e+003 0
Persistence Time: 909 hr