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CAS Number: 697-82-5

SMILES : Oc(c(c(cc1C)C)C)c1

CHEM : Phenol, 2,3,5-trimethyl-

MOL FOR: C9 H12 O1

MOL WT : 136.20

------------------------------ 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) = 3.15

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

Boiling Pt (deg C): 229.63 (Adapted Stein & Brown method)

Melting Pt (deg C): 40.68 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00712 (Modified Grain method)

VP (Pa, 25 deg C) : 0.95 (Modified Grain method)

MP (exp database): 93.5 deg C

BP (exp database): 230.5 deg C

VP (exp database): 3.80E-03 mm Hg (5.07E-001 Pa) at 25 deg C

Subcooled liquid VP: 0.0181 mm Hg (25 deg C, exp database VP )

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

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

Water Solubility at 25 deg C (mg/L): 667.6

log Kow used: 3.15 (estimated)

no-melting pt equation used

Water Sol (Exper. database match) = 762 mg/L (25 deg C)

Exper. Ref: SHIU,WY ET AL. (1994)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1761.3 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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

Bond Method : 7.53E-007 atm-m3/mole (7.63E-002 Pa-m3/mole)

Group Method: 8.10E-007 atm-m3/mole (8.21E-002 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: 1.911E-006 atm-m3/mole (1.937E-001 Pa-m3/mole)

VP: 0.00712 mm Hg (source: MPBPVP)

WS: 668 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.15 (KowWin est)

Log Kaw used: -4.512 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.662

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9625

Biowin2 (Non-Linear Model) : 0.9762

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7300 (weeks-months)

Biowin4 (Primary Survey Model) : 3.4853 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5120

Biowin6 (MITI Non-Linear Model): 0.5607

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.3894

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): 2.41 Pa (0.0181 mm Hg)

Log Koa (Koawin est ): 7.662

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

Mackay model : 1.24E-006

Octanol/air (Koa) model: 1.13E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 4.49E-005

Mackay model : 9.94E-005

Octanol/air (Koa) model: 0.000901

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 200.5480 E-12 cm3/molecule-sec

Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.640 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

7.22E-005 (Junge-Pankow, Mackay avg)

0.000901 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 805.2 L/kg (MCI method)

Log Koc: 2.906 (MCI method)

Koc : 682.8 L/kg (Kow method)

Log Koc: 2.834 (Kow method)

Experimental Log Koc: 3.61 (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 = 1.748 (BCF = 56.04 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.0118 days (HL = 0.09733 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.503 (BCF = 31.88)

Log BAF Arnot-Gobas method (upper trophic) = 1.503 (BAF = 31.88)

log Kow used: 3.15 (estimated)

Volatilization from Water:

Henry LC: 8.1E-007 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 844.8 hours (35.2 days)

Half-Life from Model Lake : 9313 hours (388.1 days)

Removal In Wastewater Treatment:

Total removal: 7.23 percent

Total biodegradation: 0.14 percent

Total sludge adsorption: 7.05 percent

Total to Air: 0.04 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0584 1.28 1000

Water 18.6 900 1000

Soil 80.5 1.8e+003 1000

Sediment 0.828 8.1e+003 0

Persistence Time: 1.04e+003 hr

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