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CAS Number: 139-02-6

SMILES : c1ccccc1O([Na])

CHEM : Phenol, sodium salt

MOL FOR: C6 H5 O1 Na1

MOL WT : 116.10

------------------------------ EPI SUMMARY (v4.11) --------------------------

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) = -1.17

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

Boiling Pt (deg C): 439.17 (Adapted Stein & Brown method)

Melting Pt (deg C): 174.06 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 2.6E-008 (Modified Grain method)

VP (Pa, 25 deg C) : 3.47E-006 (Modified Grain method)

Subcooled liquid VP: 9.11E-007 mm Hg (25 deg C, Mod-Grain method)

: 0.000121 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 1e+006

log Kow used: -1.17 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1962.2 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:


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

Bond Method : 1.00E-006 atm-m3/mole (1.01E-001 Pa-m3/mole)

Group Method: Incomplete

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 3.972E-015 atm-m3/mole (4.024E-010 Pa-m3/mole)

VP: 2.6E-008 mm Hg (source: MPBPVP)

WS: 1E+006 mg/L (source: WSKOWWIN)

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

Log Kow used: -1.17 (KowWin est)

Log Kaw used: -4.388 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 3.218

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9466

Biowin2 (Non-Linear Model) : 0.9876

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0696 (weeks )

Biowin4 (Primary Survey Model) : 3.7565 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5375

Biowin6 (MITI Non-Linear Model): 0.7105

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.6578

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): 0.000121 Pa (9.11E-007 mm Hg)

Log Koa (Koawin est ): 3.218

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

Mackay model : 0.0247

Octanol/air (Koa) model: 4.06E-010

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.471

Mackay model : 0.664

Octanol/air (Koa) model: 3.24E-008

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 21.5040 E-12 cm3/molecule-sec

Half-Life = 0.497 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 5.969 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.568 (Junge-Pankow, Mackay avg)

3.24E-008 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 187.2 L/kg (MCI method)

Log Koc: 2.272 (MCI method)

Koc : 2.785 L/kg (Kow method)

Log Koc: 0.445 (Kow method)

Experimental Log Koc: 1.9 (database)

Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:

Rate constants can NOT be estimated for this structure!

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 0.630 (BCF = 4.269 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.0851 days (HL = 0.08221 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.493 (BCF = 3.11)

Log BAF Arnot-Gobas method (upper trophic) = 0.493 (BAF = 3.11)

log Kow used: 1.46 (expkow database)

Volatilization from Water:

Henry LC: 1E-006 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 632 hours (26.33 days)

Half-Life from Model Lake : 6984 hours (291 days)

Removal In Wastewater Treatment:

Total removal: 1.90 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.75 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 0.77 11.9 1000

Water 24 360 1000

Soil 75.1 720 1000

Sediment 0.217 3.24e+003 0

Persistence Time: 513 hr

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