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CAS Number: 98-85-1

SMILES : OC(c(cccc1)c1)C

CHEM : Benzenemethanol, .alpha.-methyl-

MOL FOR: C8 H10 O1

MOL WT : 122.17

------------------------------ 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) = 1.49

Log Kow (Exper. database match) = 1.42

Exper. Ref: HANSCH,C ET AL. (1995)

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

Boiling Pt (deg C): 207.10 (Adapted Stein & Brown method)

Melting Pt (deg C): -6.87 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0545 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 7.27 (Mean VP of Antoine & Grain methods)

MP (exp database): 9-11 deg C

BP (exp database): 98 @ 20 mm Hg deg C

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

Water Solubility at 25 deg C (mg/L): 1.954e+004

log Kow used: 1.42 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 1950 mg/L (25 deg C)

Exper. Ref: SOUTHWORTH,GR & KELLER,JL (1986)

Water Sol (Exper. database match) = 1.47e+004 mg/L (25 deg C)

Exper. Ref: KUHNE,R ET AL. (1995)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 17770 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Benzyl Alcohols

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

Bond Method : 2.89E-007 atm-m3/mole (2.92E-002 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: 4.484E-007 atm-m3/mole (4.543E-002 Pa-m3/mole)

VP: 0.0545 mm Hg (source: MPBPVP)

WS: 1.95E+004 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.42 (exp database)

Log Kaw used: -4.928 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.348

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9762

Biowin2 (Non-Linear Model) : 0.9851

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.1112 (weeks )

Biowin4 (Primary Survey Model) : 3.8058 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5416

Biowin6 (MITI Non-Linear Model): 0.7080

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.6634

Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 6.55 Pa (0.0491 mm Hg)

Log Koa (Koawin est ): 6.348

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

Mackay model : 4.58E-007

Octanol/air (Koa) model: 5.47E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.66E-005

Mackay model : 3.67E-005

Octanol/air (Koa) model: 4.38E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 11.7232 E-12 cm3/molecule-sec

Half-Life = 0.912 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 10.949 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

2.66E-005 (Junge-Pankow, Mackay avg)

4.38E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 33.56 L/kg (MCI method)

Log Koc: 1.526 (MCI method)

Koc : 19.91 L/kg (Kow method)

Log Koc: 1.299 (Kow method)

Experimental Log Koc: 1.5 (database)

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 = 0.348 (BCF = 2.23 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.3923 days (HL = 0.04052 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.393 (BCF = 2.474)

Log BAF Arnot-Gobas method (upper trophic) = 0.393 (BAF = 2.474)

log Kow used: 1.42 (expkow database)

Volatilization from Water:

Henry LC: 2.89E-007 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2240 hours (93.35 days)

Half-Life from Model Lake : 2.453E+004 hours (1022 days)

Removal In Wastewater Treatment:

Total removal: 1.97 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.86 percent

Total to Air: 0.02 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.45 21.9 1000

Water 30.4 360 1000

Soil 68.1 720 1000

Sediment 0.098 3.24e+003 0

Persistence Time: 466 hr

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