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CAS Number: 71648-34-5

SMILES : CC(C)(C1CCC(=C)CC1)OC(=O)c2ccccc2

CHEM : 2-(4-methylidenecyclohexyl)propan-2-yl benzoate

MOL FOR: C17 H22 O2

MOL WT : 258.36

------------------------------ EPI SUMMARY (v4.00) --------------------------

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 v1.67 estimate) = 5.87

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

Boiling Pt (deg C): 330.28 (Adapted Stein & Brown method)

Melting Pt (deg C): 89.80 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 9.16E-005 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0122 (Modified Grain method)

Subcooled liquid VP: 0.000385 mm Hg (25 deg C, Mod-Grain method)

: 0.0514 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.2059

log Kow used: 5.87 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1.6886 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 1.72E-004 atm-m3/mole (1.75E+001 Pa-m3/mole)

Group Method: 2.28E-005 atm-m3/mole (2.31E+000 Pa-m3/mole)

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 1.512E-004 atm-m3/mole (1.532E+001 Pa-m3/mole)

VP: 9.16E-005 mm Hg (source: MPBPVP)

WS: 0.206 mg/L (source: WSKOWWIN)

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

Log Kow used: 5.87 (KowWin est)

Log Kaw used: -2.153 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.023

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7429

Biowin2 (Non-Linear Model) : 0.9706

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.5783 (weeks-months)

Biowin4 (Primary Survey Model) : 3.5554 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5005

Biowin6 (MITI Non-Linear Model): 0.3602

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.3321

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): 0.0513 Pa (0.000385 mm Hg)

Log Koa (Koawin est ): 8.023

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

Mackay model : 5.84E-005

Octanol/air (Koa) model: 2.59E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00211

Mackay model : 0.00465

Octanol/air (Koa) model: 0.00207

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 62.2458 E-12 cm3/molecule-sec

Half-Life = 0.172 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.062 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec

Half-Life = 0.955 Days (at 7E11 mol/cm3)

Half-Life = 22.920 Hrs

Fraction sorbed to airborne particulates (phi):

0.00338 (Junge-Pankow, Mackay avg)

0.00207 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 9734 L/kg (MCI method)

Log Koc: 3.988 (MCI method)

Koc : 1.278E+004 L/kg (Kow method)

Log Koc: 4.106 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 3.194E-003 L/mol-sec

Kb Half-Life at pH 8: 6.875 years

Kb Half-Life at pH 7: 68.753 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 3.541 (BCF = 3472 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.0677 days (HL = 0.8556 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.494 (BCF = 311.8)

Log BAF Arnot-Gobas method (upper trophic) = 2.506 (BAF = 320.7)

log Kow used: 5.87 (estimated)

Volatilization from Water:

Henry LC: 2.28E-005 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 42.92 hours (1.788 days)

Half-Life from Model Lake : 602.9 hours (25.12 days)

Removal In Wastewater Treatment:

Total removal: 91.52 percent

Total biodegradation: 0.76 percent

Total sludge adsorption: 90.72 percent

Total to Air: 0.03 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.157 3.49 1000

Water 14.7 900 1000

Soil 77.1 1.8e+003 1000

Sediment 8.04 8.1e+003 0

Persistence Time: 1.12e+003 hr

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