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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:
Phenols
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