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CAS Num: 000589-18-4

SMILES : OCc(ccc(c1)C)c1

CHEM : Benzenemethanol, 4-methyl-

MOL FOR: C8 H10 O1

MOL WT : 122.17

------------------------------ 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) = 1.62

Log Kow (Exper. database match) = 1.58

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

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

Boiling Pt (deg C): 224.85 (Adapted Stein & Brown method)

Melting Pt (deg C): 12.07 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0109 (Modified Grain method)

VP (Pa, 25 deg C) : 1.45 (Modified Grain method)

MP (exp database): 61.5 deg C

BP (exp database): 217 deg C

Subcooled liquid VP: 0.0239 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 1.426e+004

log Kow used: 1.58 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 7710 mg/L (25 deg C)

Exper. Ref: VALVANI,SC ET AL. (1981)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 10892 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Benzyl Alcohols

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

Bond Method : 2.40E-007 atm-m3/mole (2.43E-002 Pa-m3/mole)

Group Method: 4.99E-008 atm-m3/mole (5.06E-003 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: 1.229E-007 atm-m3/mole (1.245E-002 Pa-m3/mole)

VP: 0.0109 mm Hg (source: MPBPVP)

WS: 1.43E+004 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.58 (exp database)

Log Kaw used: -5.008 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.588

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9028

Biowin2 (Non-Linear Model) : 0.9511

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0143 (weeks )

Biowin4 (Primary Survey Model) : 3.7324 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5285

Biowin6 (MITI Non-Linear Model): 0.6606

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.2080

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): 3.19 Pa (0.0239 mm Hg)

Log Koa (Koawin est ): 6.588

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

Mackay model : 9.41E-007

Octanol/air (Koa) model: 9.51E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 3.4E-005

Mackay model : 7.53E-005

Octanol/air (Koa) model: 7.6E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 9.7465 E-12 cm3/molecule-sec

Half-Life = 1.097 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 13.169 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

5.47E-005 (Junge-Pankow, Mackay avg)

7.6E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 34.42 L/kg (MCI method)

Log Koc: 1.537 (MCI method)

Koc : 24.41 L/kg (Kow method)

Log Koc: 1.388 (Kow method)

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 = 0.454 (BCF = 2.844 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.0341 days (HL = 0.09244 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.586 (BCF = 3.854)

Log BAF Arnot-Gobas method (upper trophic) = 0.586 (BAF = 3.854)

log Kow used: 1.58 (expkow database)

Volatilization from Water:

Henry LC: 4.99E-008 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 1.297E+004 hours (540.4 days)

Half-Life from Model Lake : 1.416E+005 hours (5899 days)

Removal In Wastewater Treatment:

Total removal: 2.00 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.91 percent

Total to Air: 0.00 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.668 26.3 1000

Water 26.3 360 1000

Soil 73 720 1000

Sediment 0.0858 3.24e+003 0

Persistence Time: 583 hr

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