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CAS Num: 000151-05-3

SMILES : O=C(OC(Cc(cccc1)c1)(C)C)C

CHEM : Benzeneethanol, .alpha.,.alpha.-dimethyl-, acetate

MOL FOR: C12 H16 O2

MOL WT : 192.26

------------------------------ 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) = 3.44

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

Boiling Pt (deg C): 252.16 (Adapted Stein & Brown method)

Melting Pt (deg C): 28.29 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0223 (Modified Grain method)

VP (Pa, 25 deg C) : 2.97 (Modified Grain method)

Subcooled liquid VP: 0.0238 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 54.93

log Kow used: 3.44 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 64.774 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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

Bond Method : 3.31E-005 atm-m3/mole (3.36E+000 Pa-m3/mole)

Group Method: 7.05E-006 atm-m3/mole (7.15E-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: 1.027E-004 atm-m3/mole (1.041E+001 Pa-m3/mole)

VP: 0.0223 mm Hg (source: MPBPVP)

WS: 54.9 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.44 (KowWin est)

Log Kaw used: -2.869 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.309

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8290

Biowin2 (Non-Linear Model) : 0.9934

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6496 (weeks-months)

Biowin4 (Primary Survey Model) : 3.5822 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5381

Biowin6 (MITI Non-Linear Model): 0.5878

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.0542

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): 3.17 Pa (0.0238 mm Hg)

Log Koa (Koawin est ): 6.309

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

Mackay model : 9.45E-007

Octanol/air (Koa) model: 5E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 3.41E-005

Mackay model : 7.56E-005

Octanol/air (Koa) model: 4E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 6.3706 E-12 cm3/molecule-sec

Half-Life = 1.679 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 20.148 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

5.49E-005 (Junge-Pankow, Mackay avg)

4E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 488.2 L/kg (MCI method)

Log Koc: 2.689 (MCI method)

Koc : 578.5 L/kg (Kow method)

Log Koc: 2.762 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 4.610E-002 L/mol-sec

Kb Half-Life at pH 8: 174.013 days

Kb Half-Life at pH 7: 4.764 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 1.939 (BCF = 86.85 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.1530 days (HL = 0.07031 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.436 (BCF = 27.31)

Log BAF Arnot-Gobas method (upper trophic) = 1.436 (BAF = 27.31)

log Kow used: 3.44 (estimated)

Volatilization from Water:

Henry LC: 7.05E-006 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 116.6 hours (4.857 days)

Half-Life from Model Lake : 1388 hours (57.83 days)

Removal In Wastewater Treatment:

Total removal: 12.07 percent

Total biodegradation: 0.17 percent

Total sludge adsorption: 11.54 percent

Total to Air: 0.35 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.22 40.3 1000

Water 18.8 900 1000

Soil 79.5 1.8e+003 1000

Sediment 0.507 8.1e+003 0

Persistence Time: 1.03e+003 hr

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