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CAS Number: 3855-26-3

SMILES : c(cc(O)c1CC)c(c1)C

CHEM : PHENOL, 2-ETHYL-4-METHYL-

MOL FOR: C9 H12 O1

MOL WT : 136.20

------------------------------ EPI SUMMARY (v4.10) --------------------------

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) = 3.10

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

Boiling Pt (deg C): 229.64 (Adapted Stein & Brown method)

Melting Pt (deg C): 36.51 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.027 (Modified Grain method)

VP (Pa, 25 deg C) : 3.6 (Modified Grain method)

Subcooled liquid VP: 0.0343 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 745.7

log Kow used: 3.10 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1714.6 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Phenols

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

Bond Method : 9.06E-007 atm-m3/mole (9.18E-002 Pa-m3/mole)

Group Method: 1.17E-006 atm-m3/mole (1.19E-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: 6.489E-006 atm-m3/mole (6.575E-001 Pa-m3/mole)

VP: 0.027 mm Hg (source: MPBPVP)

WS: 746 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.10 (KowWin est)

Log Kaw used: -4.431 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.531

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9079

Biowin2 (Non-Linear Model) : 0.9584

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8049 (weeks )

Biowin4 (Primary Survey Model) : 3.5539 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3820

Biowin6 (MITI Non-Linear Model): 0.4121

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.0574

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): 4.57 Pa (0.0343 mm Hg)

Log Koa (Koawin est ): 7.531

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

Mackay model : 6.56E-007

Octanol/air (Koa) model: 8.34E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 2.37E-005

Mackay model : 5.25E-005

Octanol/air (Koa) model: 0.000667

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 51.1510 E-12 cm3/molecule-sec

Half-Life = 0.209 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.509 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

3.81E-005 (Junge-Pankow, Mackay avg)

0.000667 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 938.1 L/kg (MCI method)

Log Koc: 2.972 (MCI method)

Koc : 640.7 L/kg (Kow method)

Log Koc: 2.807 (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 = 1.711 (BCF = 51.45 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.8578 days (HL = 0.1387 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.600 (BCF = 39.85)

Log BAF Arnot-Gobas method (upper trophic) = 1.600 (BAF = 39.85)

log Kow used: 3.10 (estimated)

Volatilization from Water:

Henry LC: 1.17E-006 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 585.2 hours (24.38 days)

Half-Life from Model Lake : 6482 hours (270.1 days)

Removal In Wastewater Treatment:

Total removal: 6.70 percent

Total biodegradation: 0.13 percent

Total sludge adsorption: 6.50 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 0.476 5.02 1000

Water 24.6 360 1000

Soil 74.1 720 1000

Sediment 0.823 3.24e+003 0

Persistence Time: 467 hr

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