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CAS Num: 000620-17-7

SMILES : Oc1cc(CC)ccc1

CHEM : Phenol, 3-ethyl-

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) = 2.55

Log Kow (Exper. database match) = 2.40

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

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

Boiling Pt (deg C): 210.68 (Adapted Stein & Brown method)

Melting Pt (deg C): 27.13 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0687 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 9.15 (Mean VP of Antoine & Grain methods)

MP (exp database): -4 deg C

BP (exp database): 218.4 deg C

VP (exp database): 5.00E-02 mm Hg (6.67E+000 Pa) at 25 deg C

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

Water Solubility at 25 deg C (mg/L): 3342

log Kow used: 2.40 (expkow database)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 5156.1 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Phenols

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

Bond Method : 8.21E-007 atm-m3/mole (8.32E-002 Pa-m3/mole)

Group Method: 1.09E-006 atm-m3/mole (1.11E-001 Pa-m3/mole)

Exper Database: 6.28E-07 atm-m3/mole (6.36E-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: 3.304E-006 atm-m3/mole (3.348E-001 Pa-m3/mole)

VP: 0.0687 mm Hg (source: MPBPVP)

WS: 3.34E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.40 (exp database)

Log Kaw used: -4.590 (exp database)

Log Koa (KOAWIN v1.10 estimate): 6.990

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8599

Biowin2 (Non-Linear Model) : 0.9405

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9107 (weeks )

Biowin4 (Primary Survey Model) : 3.6426 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3905

Biowin6 (MITI Non-Linear Model): 0.4657

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.3337

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): 6.67 Pa (0.05 mm Hg)

Log Koa (Koawin est ): 6.990

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

Mackay model : 4.5E-007

Octanol/air (Koa) model: 2.4E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.63E-005

Mackay model : 3.6E-005

Octanol/air (Koa) model: 0.000192

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 84.0546 E-12 cm3/molecule-sec

Half-Life = 0.127 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.527 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

2.61E-005 (Junge-Pankow, Mackay avg)

0.000192 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 573 L/kg (MCI method)

Log Koc: 2.758 (MCI method)

Koc : 262.7 L/kg (Kow method)

Log Koc: 2.419 (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 = 1.251 (BCF = 17.8 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.8610 days (HL = 0.1377 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.238 (BCF = 17.29)

Log BAF Arnot-Gobas method (upper trophic) = 1.238 (BAF = 17.29)

log Kow used: 2.40 (expkow database)

Volatilization from Water:

Henry LC: 6.28E-007 atm-m3/mole (Henry experimental database)

Half-Life from Model River: 1032 hours (42.98 days)

Half-Life from Model Lake : 1.135E+004 hours (472.8 days)

Removal In Wastewater Treatment:

Total removal: 2.88 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.74 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 0.299 3.06 1000

Water 25 360 1000

Soil 74.2 720 1000

Sediment 0.55 3.24e+003 0

Persistence Time: 464 hr

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