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CAS Number: 92729-55-0

SMILES : CCCOC(=O)Cc1ccc(cc1)CC(C)C


MOL FOR: C15 H22 O2

MOL WT : 234.34

------------------------------ EPI SUMMARY (v4.11) --------------------------

Physical Property Inputs:

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

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

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

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

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

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

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.68 estimate) = 5.01

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

Boiling Pt (deg C): 305.98 (Adapted Stein & Brown method)

Melting Pt (deg C): 58.46 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000694 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0926 (Modified Grain method)

Subcooled liquid VP: 0.00142 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 1.518

log Kow used: 5.01 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1.3522 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:


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

Bond Method : 6.44E-005 atm-m3/mole (6.53E+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: 1.410E-004 atm-m3/mole (1.428E+001 Pa-m3/mole)

VP: 0.000694 mm Hg (source: MPBPVP)

WS: 1.52 mg/L (source: WSKOWWIN)

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

Log Kow used: 5.01 (KowWin est)

Log Kaw used: -2.580 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.590

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9195

Biowin2 (Non-Linear Model) : 0.9927

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6718 (weeks-months)

Biowin4 (Primary Survey Model) : 3.6015 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3296

Biowin6 (MITI Non-Linear Model): 0.3220

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.0301

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): 0.189 Pa (0.00142 mm Hg)

Log Koa (Koawin est ): 7.590

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

Mackay model : 1.58E-005

Octanol/air (Koa) model: 9.55E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000572

Mackay model : 0.00127

Octanol/air (Koa) model: 0.000763

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 12.3102 E-12 cm3/molecule-sec

Half-Life = 0.869 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 10.426 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.000919 (Junge-Pankow, Mackay avg)

0.000763 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 3407 L/kg (MCI method)

Log Koc: 3.532 (MCI method)

Koc : 4273 L/kg (Kow method)

Log Koc: 3.631 (Kow method)

Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:

Total Kb for pH > 8 at 25 deg C : 1.719E-001 L/mol-sec

Kb Half-Life at pH 8: 46.664 days

Kb Half-Life at pH 7: 1.278 years

(Total Kb applies only to esters, carbmates, alkyl halides)

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 2.973 (BCF = 939.1 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.4453 days (HL = 0.3586 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.171 (BCF = 148.2)

Log BAF Arnot-Gobas method (upper trophic) = 2.171 (BAF = 148.3)

log Kow used: 5.01 (estimated)

Volatilization from Water:

Henry LC: 6.44E-005 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 15.48 hours

Half-Life from Model Lake : 297.2 hours (12.38 days)

Removal In Wastewater Treatment:

Total removal: 78.25 percent

Total biodegradation: 0.67 percent

Total sludge adsorption: 77.00 percent

Total to Air: 0.58 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.91 20.9 1000

Water 14.2 900 1000

Soil 82.1 1.8e+003 1000

Sediment 2.76 8.1e+003 0

Persistence Time: 1.04e+003 hr

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