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CAS Num: 068611-23-4


CHEM : 3-Pentanone, 1-(2,6,6-trimethyl-2-cyclohexen-1-yl)-, reaction product

s with 2-propyn-1-ol

MOL FOR: C20 H30 O2

MOL WT : 302.46

------------------------------ 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) = 6.75

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

Boiling Pt (deg C): 351.28 (Adapted Stein & Brown method)

Melting Pt (deg C): 124.37 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 2.64E-005 (Modified Grain method)

VP (Pa, 25 deg C) : 0.00351 (Modified Grain method)

Subcooled liquid VP: 0.000257 mm Hg (25 deg C, Mod-Grain method)

: 0.0343 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.02049

log Kow used: 6.75 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.076423 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Propargyl Ethers

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 4.38E-005 atm-m3/mole (4.44E+000 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: 5.128E-004 atm-m3/mole (5.196E+001 Pa-m3/mole)

VP: 2.64E-005 mm Hg (source: MPBPVP)

WS: 0.0205 mg/L (source: WSKOWWIN)

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

Log Kow used: 6.75 (KowWin est)

Log Kaw used: -2.747 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 9.497

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : -0.4590

Biowin2 (Non-Linear Model) : 0.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.0892 (months )

Biowin4 (Primary Survey Model) : 3.0850 (weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.2573

Biowin6 (MITI Non-Linear Model): 0.0463

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.8093

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): 0.0343 Pa (0.000257 mm Hg)

Log Koa (Koawin est ): 9.497

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

Mackay model : 8.75E-005

Octanol/air (Koa) model: 0.000771

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00315

Mackay model : 0.00696

Octanol/air (Koa) model: 0.0581

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 127.1325 E-12 cm3/molecule-sec

Half-Life = 0.084 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.010 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 43.006001 E-17 cm3/molecule-sec

Half-Life = 0.027 Days (at 7E11 mol/cm3)

Half-Life = 38.372 Min

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.00505 (Junge-Pankow, Mackay avg)

0.0581 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1.909E+004 L/kg (MCI method)

Log Koc: 4.281 (MCI method)

Koc : 3.003E+004 L/kg (Kow method)

Log Koc: 4.478 (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 = 4.120 (BCF = 1.317e+004 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.5234 days (HL = 3.337 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.794 (BCF = 622.7)

Log BAF Arnot-Gobas method (upper trophic) = 3.359 (BAF = 2283)

log Kow used: 6.75 (estimated)

Volatilization from Water:

Henry LC: 4.38E-005 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 25.02 hours (1.043 days)

Half-Life from Model Lake : 418.8 hours (17.45 days)

Removal In Wastewater Treatment:

Total removal: 93.70 percent

Total biodegradation: 0.78 percent

Total sludge adsorption: 92.91 percent

Total to Air: 0.01 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0152 0.486 1000

Water 10.2 1.44e+003 1000

Soil 78.1 2.88e+003 1000

Sediment 11.7 1.3e+004 0

Persistence Time: 1.77e+003 hr

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