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CAS Number: 87-86-5
SMILES : Oc(c(c(c(c1CL)CL)CL)CL)c1CL
CHEM : Phenol, pentachloro-
MOL FOR: C6 H1 CL5 O1
MOL WT : 266.34
------------------------------ 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) = 4.74
Log Kow (Exper. database match) = 5.12
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 311.71 (Adapted Stein & Brown method)
Melting Pt (deg C): 106.77 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.08E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00144 (Modified Grain method)
MP (exp database): 174 deg C
BP (exp database): 309.5 deg C
VP (exp database): 1.10E-04 mm Hg (1.47E-002 Pa) at 25 deg C
Subcooled liquid VP: 0.00327 mm Hg (25 deg C, exp database VP )
: 0.436 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3.09
log Kow used: 5.12 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 14 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 45.051 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.25E-007 atm-m3/mole (1.27E-002 Pa-m3/mole)
Group Method: 2.94E-007 atm-m3/mole (2.98E-002 Pa-m3/mole)
Exper Database: 2.45E-08 atm-m3/mole (2.48E-003 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: 1.225E-006 atm-m3/mole (1.241E-001 Pa-m3/mole)
VP: 1.08E-005 mm Hg (source: MPBPVP)
WS: 3.09 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.12 (exp database)
Log Kaw used: -5.999 (exp database)
Log Koa (KOAWIN v1.10 estimate): 11.119
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): 0.436 Pa (0.00327 mm Hg)
Log Koa (Koawin est ): 11.119
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.88E-006
Octanol/air (Koa) model: 0.0323
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000248
Mackay model : 0.00055
Octanol/air (Koa) model: 0.721
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 0.5505 E-12 cm3/molecule-sec
Half-Life = 19.430 Days (12-hr day; 1.5E6 OH/cm3)
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.000399 (Junge-Pankow, Mackay avg)
0.721 (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 : 1.17E+004 L/kg (Kow method)
Log Koc: 4.068 (Kow method)
Experimental Log Koc: 3.7 (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) = 0.3423 days (HL = 2.199 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: 2.45E-008 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 3.9E+004 hours (1625 days)
Half-Life from Model Lake : 4.256E+005 hours (1.773E+004 days)
Removal In Wastewater Treatment:
Total removal: 81.16 percent
Total biodegradation: 0.70 percent
Total sludge adsorption: 80.46 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0377 466 1000
Water 4.12 4.32e+003 1000
Soil 93.7 8.64e+003 1000
Sediment 2.18 3.89e+004 0
Persistence Time: 7.81e+003 hr