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CAS Num: 072007-81-9

SMILES : CC(c1ccccc1)(CCOC(=O)C)CC

CHEM : Benzenepropanol, .alpha.-ethyl-.alpha.-methyl-, acetate

MOL FOR: C14 H20 O2

MOL WT : 220.31

------------------------------ 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) = 4.43

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

Boiling Pt (deg C): 285.12 (Adapted Stein & Brown method)

Melting Pt (deg C): 49.18 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00257 (Modified Grain method)

VP (Pa, 25 deg C) : 0.343 (Modified Grain method)

Subcooled liquid VP: 0.00429 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 5.701

log Kow used: 4.43 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 6.2591 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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

Bond Method : 5.84E-005 atm-m3/mole (5.91E+000 Pa-m3/mole)

Group Method: 8.68E-006 atm-m3/mole (8.79E-001 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: 1.307E-004 atm-m3/mole (1.324E+001 Pa-m3/mole)

VP: 0.00257 mm Hg (source: MPBPVP)

WS: 5.7 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.43 (KowWin est)

Log Kaw used: -2.622 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.052

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7610

Biowin2 (Non-Linear Model) : 0.9826

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6624 (weeks-months)

Biowin4 (Primary Survey Model) : 3.6103 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6586

Biowin6 (MITI Non-Linear Model): 0.7227

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.2540

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): 0.572 Pa (0.00429 mm Hg)

Log Koa (Koawin est ): 7.052

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

Mackay model : 5.24E-006

Octanol/air (Koa) model: 2.77E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000189

Mackay model : 0.000419

Octanol/air (Koa) model: 0.000221

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 9.0725 E-12 cm3/molecule-sec

Half-Life = 1.179 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 14.147 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.000304 (Junge-Pankow, Mackay avg)

0.000221 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1801 L/kg (MCI method)

Log Koc: 3.256 (MCI method)

Koc : 2041 L/kg (Kow method)

Log Koc: 3.310 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 1.025E-001 L/mol-sec

Kb Half-Life at pH 8: 78.232 days

Kb Half-Life at pH 7: 2.142 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 2.587 (BCF = 386.2 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.6921 days (HL = 0.2032 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.926 (BCF = 84.29)

Log BAF Arnot-Gobas method (upper trophic) = 1.926 (BAF = 84.3)

log Kow used: 4.43 (estimated)

Volatilization from Water:

Henry LC: 8.68E-006 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 101.6 hours (4.235 days)

Half-Life from Model Lake : 1233 hours (51.38 days)

Removal In Wastewater Treatment:

Total removal: 52.45 percent

Total biodegradation: 0.49 percent

Total sludge adsorption: 51.73 percent

Total to Air: 0.22 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.929 28.3 1000

Water 17.2 900 1000

Soil 80.1 1.8e+003 1000

Sediment 1.75 8.1e+003 0

Persistence Time: 1.07e+003 hr

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