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CAS Number: 72968-25-3


CHEM : 4,6,10-Dodecatrien-3-one, 7,11-dimethyl-, cyclization products with 3

,6,10-trimethyl-3,5,9-undecatrien-2-one, by-produc

MOL FOR: C27 H42 O2

MOL WT : 398.63

------------------------------ EPI SUMMARY (v4.10) --------------------------

Henry LC (atm-m3/mole) : ------

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Water Solubility (mg/L): ------

Physical Property Inputs:

Vapor Pressure (mm Hg) : ------

Melting Point (deg C) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.68 estimate) = 8.56

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

Boiling Pt (deg C): 449.72 (Adapted Stein & Brown method)

Melting Pt (deg C): 172.89 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 3.99E-008 (Modified Grain method)

VP (Pa, 25 deg C) : 5.31E-006 (Modified Grain method)

Subcooled liquid VP: 1.35E-006 mm Hg (25 deg C, Mod-Grain method)

: 0.000181 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 0.0001525

log Kow used: 8.56 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.00042951 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 : 2.71E-006 atm-m3/mole (2.75E-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: 1.372E-004 atm-m3/mole (1.391E+001 Pa-m3/mole)

VP: 3.99E-008 mm Hg (source: MPBPVP)

WS: 0.000152 mg/L (source: WSKOWWIN)

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

Log Kow used: 8.56 (KowWin est)

Log Kaw used: -3.955 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 12.515

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.2036

Biowin2 (Non-Linear Model) : 0.0009

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 1.8490 (months )

Biowin4 (Primary Survey Model) : 2.9213 (weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.2093

Biowin6 (MITI Non-Linear Model): 0.0134

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -1.4850

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): 0.00018 Pa (1.35E-006 mm Hg)

Log Koa (Koawin est ): 12.515

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

Mackay model : 0.0167

Octanol/air (Koa) model: 0.804

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.376

Mackay model : 0.571

Octanol/air (Koa) model: 0.985

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 334.9027 E-12 cm3/molecule-sec

Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 22.995 Min

Ozone Reaction:

OVERALL Ozone Rate Constant = 136.538239 E-17 cm3/molecule-sec

Half-Life = 0.008 Days (at 7E11 mol/cm3)

Half-Life = 12.086 Min

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.474 (Junge-Pankow, Mackay avg)

0.985 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 2.232E+005 L/kg (MCI method)

Log Koc: 5.349 (MCI method)

Koc : 1.125E+006 L/kg (Kow method)

Log Koc: 6.051 (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 v3.01):

Log BCF from regression-based method = 3.359 (BCF = 2286 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 1.8150 days (HL = 65.31 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.461 (BCF = 289.1)

Log BAF Arnot-Gobas method (upper trophic) = 5.645 (BAF = 4.412e+005)

log Kow used: 8.56 (estimated)

Volatilization from Water:

Henry LC: 2.71E-006 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 433.4 hours (18.06 days)

Half-Life from Model Lake : 4895 hours (204 days)

Removal In Wastewater Treatment:

Total removal: 94.03 percent

Total biodegradation: 0.78 percent

Total sludge adsorption: 93.25 percent

Total to Air: 0.00 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.00424 0.16 1000

Water 12 1.44e+003 1000

Soil 77.1 2.88e+003 1000

Sediment 11 1.3e+004 0

Persistence Time: 1.8e+003 hr

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