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CAS Number: 1806-26-4

SMILES : Oc(ccc(c1)CCCCCCCC)c1

CHEM : Phenol, 4-octyl-

MOL FOR: C14 H22 O1

MOL WT : 206.33

------------------------------ 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) = 5.50

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

Boiling Pt (deg C): 310.93 (Adapted Stein & Brown method)

Melting Pt (deg C): 82.77 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 9.76E-005 (Modified Grain method)

VP (Pa, 25 deg C) : 0.013 (Modified Grain method)

Subcooled liquid VP: 0.000348 mm Hg (25 deg C, Mod-Grain method)

: 0.0464 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 3.114

log Kow used: 5.50 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 5.2217 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Phenols

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

Bond Method : 4.50E-006 atm-m3/mole (4.56E-001 Pa-m3/mole)

Group Method: 8.68E-006 atm-m3/mole (8.79E-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: 8.509E-006 atm-m3/mole (8.622E-001 Pa-m3/mole)

VP: 9.76E-005 mm Hg (source: MPBPVP)

WS: 3.11 mg/L (source: WSKOWWIN)

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

Log Kow used: 5.50 (KowWin est)

Log Kaw used: -3.735 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 9.235

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9282

Biowin2 (Non-Linear Model) : 0.9680

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0231 (weeks )

Biowin4 (Primary Survey Model) : 3.7903 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4366

Biowin6 (MITI Non-Linear Model): 0.5025

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.1719

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): 0.0464 Pa (0.000348 mm Hg)

Log Koa (Koawin est ): 9.235

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

Mackay model : 6.47E-005

Octanol/air (Koa) model: 0.000422

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00233

Mackay model : 0.00515

Octanol/air (Koa) model: 0.0326

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 50.2733 E-12 cm3/molecule-sec

Half-Life = 0.213 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.553 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.00374 (Junge-Pankow, Mackay avg)

0.0326 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 2.099E+004 L/kg (MCI method)

Log Koc: 4.322 (MCI method)

Koc : 1.362E+004 L/kg (Kow method)

Log Koc: 4.134 (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 = 1.920 (BCF = 83.2 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.0545 days (HL = 1.134 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.646 (BCF = 442.3)

Log BAF Arnot-Gobas method (upper trophic) = 2.655 (BAF = 451.8)

log Kow used: 5.50 (estimated)

Volatilization from Water:

Henry LC: 8.68E-006 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 98.35 hours (4.098 days)

Half-Life from Model Lake : 1193 hours (49.73 days)

Removal In Wastewater Treatment:

Total removal: 88.29 percent

Total biodegradation: 0.75 percent

Total sludge adsorption: 87.51 percent

Total to Air: 0.03 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.449 5.11 1000

Water 20.5 360 1000

Soil 66.8 720 1000

Sediment 12.3 3.24e+003 0

Persistence Time: 519 hr

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