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CAS Num: 000106-44-5

SMILES : Oc(ccc(c1)C)c1

CHEM : Phenol, 4-methyl-


MOL WT : 108.14

------------------------------ 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) = 2.06

Log Kow (Exper. database match) = 1.94

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

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

Boiling Pt (deg C): 190.80 (Adapted Stein & Brown method)

Melting Pt (deg C): 15.69 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.124 (Modified Grain method)

VP (Pa, 25 deg C) : 16.6 (Modified Grain method)

MP (exp database): 35.5 deg C

BP (exp database): 201.9 deg C

VP (exp database): 1.10E-01 mm Hg (1.47E+001 Pa) at 25 deg C

Subcooled liquid VP: 0.14 mm Hg (25 deg C, exp database VP )

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

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

Water Solubility at 25 deg C (mg/L): 9246

log Kow used: 1.94 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 2.15e+004 mg/L (25 deg C)

Exper. Ref: YALKOWSKY,SH & HE,Y (2003)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 15717 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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

Bond Method : 6.19E-007 atm-m3/mole (6.27E-002 Pa-m3/mole)

Group Method: 7.05E-007 atm-m3/mole (7.15E-002 Pa-m3/mole)

Exper Database: 1.00E-06 atm-m3/mole (1.01E-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: 1.908E-006 atm-m3/mole (1.934E-001 Pa-m3/mole)

VP: 0.124 mm Hg (source: MPBPVP)

WS: 9.25E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.94 (exp database)

Log Kaw used: -4.388 (exp database)

Log Koa (KOAWIN v1.10 estimate): 6.328

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8665

Biowin2 (Non-Linear Model) : 0.9507

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9417 (weeks )

Biowin4 (Primary Survey Model) : 3.6629 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5290

Biowin6 (MITI Non-Linear Model): 0.6637

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.1633

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): 18.7 Pa (0.14 mm Hg)

Log Koa (Koawin est ): 6.328

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

Mackay model : 1.61E-007

Octanol/air (Koa) model: 5.22E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 5.8E-006

Mackay model : 1.29E-005

Octanol/air (Koa) model: 4.18E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 41.1305 E-12 cm3/molecule-sec

Half-Life = 0.260 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 3.121 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

9.33E-006 (Junge-Pankow, Mackay avg)

4.18E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 300.4 L/kg (MCI method)

Log Koc: 2.478 (MCI method)

Koc : 146.2 L/kg (Kow method)

Log Koc: 2.165 (Kow method)

Experimental Log Koc: 2.7 (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 = 0.947 (BCF = 8.851 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.9622 days (HL = 0.1091 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.870 (BCF = 7.413)

Log BAF Arnot-Gobas method (upper trophic) = 0.870 (BAF = 7.413)

log Kow used: 1.94 (expkow database)

Volatilization from Water:

Henry LC: 1E-006 atm-m3/mole (Henry experimental database)

Half-Life from Model River: 609.9 hours (25.41 days)

Half-Life from Model Lake : 6741 hours (280.9 days)

Removal In Wastewater Treatment:

Total removal: 2.25 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 2.10 percent

Total to Air: 0.06 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.519 5.41 1000

Water 25.6 360 1000

Soil 73.5 720 1000

Sediment 0.334 3.24e+003 0

Persistence Time: 460 hr

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