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CAS Number: 97-23-4
SMILES : Oc(c(cc(c1)CL)Cc(c(O)ccc2CL)c2)c1
CHEM : Phenol, 2,2'-methylenebis 4-chloro-
MOL FOR: C13 H10 CL2 O2
MOL WT : 269.13
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 4.34
Log Kow (Exper. database match) = 4.26
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 389.31 (Adapted Stein & Brown method)
Melting Pt (deg C): 155.78 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.29E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 3.05E-006 (Modified Grain method)
MP (exp database): 177.5 deg C
VP (exp database): 9.75E-11 mm Hg (1.30E-008 Pa) at 25 deg C
Subcooled liquid VP: 3.14E-009 mm Hg (25 deg C, exp database VP )
: 4.19E-007 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 16.17
log Kow used: 4.26 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 30 mg/L (25 deg C)
Exper. Ref: TOMLIN,C (1997)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 34.305 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.85E-012 atm-m3/mole (2.89E-007 Pa-m3/mole)
Group Method: 1.04E-012 atm-m3/mole (1.06E-007 Pa-m3/mole)
Exper Database: 1.15E-12 atm-m3/mole (1.17E-007 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: 5.015E-010 atm-m3/mole (5.081E-005 Pa-m3/mole)
VP: 2.29E-008 mm Hg (source: MPBPVP)
WS: 16.2 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.26 (exp database)
Log Kaw used: -10.328 (exp database)
Log Koa (KOAWIN v1.10 estimate): 14.588
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5409
Biowin2 (Non-Linear Model) : 0.0795
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2291 (months )
Biowin4 (Primary Survey Model) : 3.1396 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0459
Biowin6 (MITI Non-Linear Model): 0.0162
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5014
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): 4.19E-007 Pa (3.14E-009 mm Hg)
Log Koa (Koawin est ): 14.588
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.17
Octanol/air (Koa) model: 95.1
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.996
Mackay model : 0.998
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 24.9239 E-12 cm3/molecule-sec
Half-Life = 0.429 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.150 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.997 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4.05E+004 L/kg (MCI method)
Log Koc: 4.608 (MCI method)
Koc : 4122 L/kg (Kow method)
Log Koc: 3.615 (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 v3.01):
Log BCF from regression-based method = 2.478 (BCF = 300.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5233 days (HL = 0.2997 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.091 (BCF = 123.4)
Log BAF Arnot-Gobas method (upper trophic) = 2.091 (BAF = 123.4)
log Kow used: 4.26 (expkow database)
Volatilization from Water:
Henry LC: 1.15E-012 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 8.352E+008 hours (3.48E+007 days)
Half-Life from Model Lake : 9.111E+009 hours (3.796E+008 days)
Removal In Wastewater Treatment:
Total removal: 43.12 percent
Total biodegradation: 0.42 percent
Total sludge adsorption: 42.69 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 1.35e-005 10.3 1000
Water 6.17 1.44e+003 1000
Soil 75.1 2.88e+003 1000
Sediment 18.7 1.3e+004 0
Persistence Time: 3.5e+003 hr