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CAS Number: 599-64-4

SMILES : Oc(ccc(c1)C(c(cccc2)c2)(C)C)c1

CHEM : Phenol, 4-(1-methyl-1-phenylethyl)-

MOL FOR: C15 H16 O1

MOL WT : 212.29

------------------------------ EPI SUMMARY (v4.11) --------------------------

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 v1.68 estimate) = 4.12

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

Boiling Pt (deg C): 327.76 (Adapted Stein & Brown method)

Melting Pt (deg C): 102.69 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 2.93E-005 (Modified Grain method)

VP (Pa, 25 deg C) : 0.00391 (Modified Grain method)

MP (exp database): 74-76 deg C

BP (exp database): 335 deg C

VP (exp database): 5.94E-05 mm Hg (7.92E-003 Pa) at 25 deg C

Subcooled liquid VP: 0.000181 mm Hg (25 deg C, exp database VP )

: 0.0242 Pa (25 deg C, exp database VP )

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 43.27

log Kow used: 4.12 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 23.519 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Phenols

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

Bond Method : 8.80E-008 atm-m3/mole (8.92E-003 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: 1.891E-007 atm-m3/mole (1.917E-002 Pa-m3/mole)

VP: 2.93E-005 mm Hg (source: MPBPVP)

WS: 43.3 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.12 (KowWin est)

Log Kaw used: -5.444 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 9.564

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7064

Biowin2 (Non-Linear Model) : 0.7268

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.5963 (weeks-months)

Biowin4 (Primary Survey Model) : 3.4326 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.2872

Biowin6 (MITI Non-Linear Model): 0.1686

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.2173

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): 0.0241 Pa (0.000181 mm Hg)

Log Koa (Koawin est ): 9.564

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

Mackay model : 0.000124

Octanol/air (Koa) model: 0.000899

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00447

Mackay model : 0.00985

Octanol/air (Koa) model: 0.0671

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 44.7519 E-12 cm3/molecule-sec

Half-Life = 0.239 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.868 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.00716 (Junge-Pankow, Mackay avg)

0.0671 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 2.933E+004 L/kg (MCI method)

Log Koc: 4.467 (MCI method)

Koc : 2349 L/kg (Kow method)

Log Koc: 3.371 (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 v3.01):

Log BCF from regression-based method = 2.387 (BCF = 244.1 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.1564 days (HL = 0.6975 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.387 (BCF = 243.5)

Log BAF Arnot-Gobas method (upper trophic) = 2.387 (BAF = 243.6)

log Kow used: 4.12 (estimated)

Volatilization from Water:

Henry LC: 8.8E-008 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 9695 hours (404 days)

Half-Life from Model Lake : 1.059E+005 hours (4412 days)

Removal In Wastewater Treatment:

Total removal: 35.83 percent

Total biodegradation: 0.37 percent

Total sludge adsorption: 35.46 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 0.141 5.74 1000

Water 11.8 900 1000

Soil 68.3 1.8e+003 1000

Sediment 19.8 8.1e+003 0

Persistence Time: 1.48e+003 hr

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