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CAS Number: 131-52-2
SMILES : O([Na])c1c(CL)c(CL)c(CL)c(CL)c1CL
CHEM : Phenol, pentachloro-, sodium salt
MOL FOR: C6 CL5 O1 Na1
MOL WT : 288.32
------------------------------ 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) = 2.05
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 532.65 (Adapted Stein & Brown method)
Melting Pt (deg C): 227.85 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.7E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 3.6E-009 (Modified Grain method)
Subcooled liquid VP: 4.06E-009 mm Hg (25 deg C, Mod-Grain method)
: 5.41E-007 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 255.3
log Kow used: 2.05 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 3.3e+005 mg/L (25 deg C)
Exper. Ref: SHIU,WY ET AL. (1990)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.6917 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.23E-007 atm-m3/mole (2.26E-002 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: 4.012E-014 atm-m3/mole (4.065E-009 Pa-m3/mole)
VP: 2.7E-011 mm Hg (source: MPBPVP)
WS: 255 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.05 (KowWin est)
Log Kaw used: -5.040 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.090
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.1755
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.6340 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.6765 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0149
Biowin6 (MITI Non-Linear Model): 0.0031
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.0946
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): 5.41E-007 Pa (4.06E-009 mm Hg)
Log Koa (Koawin est ): 7.090
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.54
Octanol/air (Koa) model: 3.02E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.995
Mackay model : 0.998
Octanol/air (Koa) model: 0.000242
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 0.2649 E-12 cm3/molecule-sec
Half-Life = 40.383 Days (12-hr day; 1.5E6 OH/cm3)
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.996 (Junge-Pankow, Mackay avg)
0.000242 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4959 L/kg (MCI method)
Log Koc: 3.695 (MCI method)
Koc : 234.6 L/kg (Kow method)
Log Koc: 2.370 (Kow method)
Experimental Log Koc: 1.75 (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 = 3.045 (BCF = 1110 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.7587 days (HL = 5.737 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.405 (BCF = 254)
Log BAF Arnot-Gobas method (upper trophic) = 2.406 (BAF = 254.7)
log Kow used: 5.12 (expkow database)
Volatilization from Water:
Henry LC: 2.23E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4460 hours (185.8 days)
Half-Life from Model Lake : 4.879E+004 hours (2033 days)
Removal In Wastewater Treatment:
Total removal: 2.31 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.20 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.115 969 1000
Water 4.37 4.32e+003 1000
Soil 93.2 8.64e+003 1000
Sediment 2.33 3.89e+004 0
Persistence Time: 7.21e+003 hr