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CAS Num: 068459-99-4

SMILES : O=C(C=CC(C(=CCC1)C)C1(C)C)C(C)C

CHEM : 1-Penten-3-one, 4-methyl-1-(2,6,6-trimethyl-2-cyclohexen-1-yl)-

MOL FOR: C15 H24 O1

MOL WT : 220.36

------------------------------ 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) = 5.20

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):

Boiling Pt (deg C): 282.35 (Adapted Stein & Brown method)

Melting Pt (deg C): 53.51 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00475 (Modified Grain method)

VP (Pa, 25 deg C) : 0.634 (Modified Grain method)

Subcooled liquid VP: 0.00871 mm Hg (25 deg C, Mod-Grain method)

: 1.16 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 1.236

log Kow used: 5.20 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 2.1972 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 : 3.19E-004 atm-m3/mole (3.23E+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: 1.114E-003 atm-m3/mole (1.129E+002 Pa-m3/mole)

VP: 0.00475 mm Hg (source: MPBPVP)

WS: 1.24 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 5.20 (KowWin est)

Log Kaw used: -1.885 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.085

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.4655

Biowin2 (Non-Linear Model) : 0.0914

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.4776 (weeks-months)

Biowin4 (Primary Survey Model) : 3.3542 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.2638

Biowin6 (MITI Non-Linear Model): 0.1018

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.8749

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): 1.16 Pa (0.00871 mm Hg)

Log Koa (Koawin est ): 7.085

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 2.58E-006

Octanol/air (Koa) model: 2.99E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 9.33E-005

Mackay model : 0.000207

Octanol/air (Koa) model: 0.000239

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 145.5944 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 152.4344 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 0.882 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 0.842 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):

0.00015 (Junge-Pankow, Mackay avg)

0.000239 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1989 L/kg (MCI method)

Log Koc: 3.299 (MCI method)

Koc : 9931 L/kg (Kow method)

Log Koc: 3.997 (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 = 3.100 (BCF = 1258 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.5543 days (HL = 3.583 days)

Log BCF Arnot-Gobas method (upper trophic) = 3.115 (BCF = 1304)

Log BAF Arnot-Gobas method (upper trophic) = 3.156 (BAF = 1433)

log Kow used: 5.20 (estimated)

Volatilization from Water:

Henry LC: 0.000319 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 4.239 hours

Half-Life from Model Lake : 170.7 hours (7.113 days)

Removal In Wastewater Treatment:

Total removal: 83.67 percent

Total biodegradation: 0.69 percent

Total sludge adsorption: 81.33 percent

Total to Air: 1.65 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0367 0.465 1000

Water 11.6 900 1000

Soil 87.1 1.8e+003 1000

Sediment 1.29 8.1e+003 0

Persistence Time: 915 hr

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