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CAS Number: 620-92-8

SMILES : Oc(ccc(c1)Cc(ccc(O)c2)c2)c1

CHEM : Phenol, 4,4'-methylenebis-

MOL FOR: C13 H12 O2

MOL WT : 200.24

------------------------------ 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) = 3.06

Log Kow (Exper. database match) = 2.91

Exper. Ref: HANSCH,C ET AL. (1995)

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

Boiling Pt (deg C): 351.92 (Adapted Stein & Brown method)

Melting Pt (deg C): 128.72 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 3.72E-007 (Modified Grain method)

VP (Pa, 25 deg C) : 4.96E-005 (Modified Grain method)

MP (exp database): 162.5 deg C

Subcooled liquid VP: 9.62E-006 mm Hg (25 deg C, Mod-Grain method)

: 0.00128 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 542.8

log Kow used: 2.91 (expkow database)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 617.64 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Phenols, Poly

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

Bond Method : 5.20E-012 atm-m3/mole (5.27E-007 Pa-m3/mole)

Group Method: 1.44E-012 atm-m3/mole (1.46E-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: 1.806E-010 atm-m3/mole (1.830E-005 Pa-m3/mole)

VP: 3.72E-007 mm Hg (source: MPBPVP)

WS: 543 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.91 (exp database)

Log Kaw used: -9.672 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 12.582

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9385

Biowin2 (Non-Linear Model) : 0.9282

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7946 (weeks )

Biowin4 (Primary Survey Model) : 3.5697 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.2549

Biowin6 (MITI Non-Linear Model): 0.1913

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.1123

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): 0.00128 Pa (9.62E-006 mm Hg)

Log Koa (Koawin est ): 12.582

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

Mackay model : 0.00234

Octanol/air (Koa) model: 0.938

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0779

Mackay model : 0.158

Octanol/air (Koa) model: 0.987

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 82.4204 E-12 cm3/molecule-sec

Half-Life = 0.130 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.557 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.118 (Junge-Pankow, Mackay avg)

0.987 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1.511E+004 L/kg (MCI method)

Log Koc: 4.179 (MCI method)

Koc : 738.6 L/kg (Kow method)

Log Koc: 2.868 (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 = 1.587 (BCF = 38.64 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.9845 days (HL = 0.1036 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.448 (BCF = 28.02)

Log BAF Arnot-Gobas method (upper trophic) = 1.448 (BAF = 28.02)

log Kow used: 2.91 (expkow database)

Volatilization from Water:

Henry LC: 1.44E-012 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 5.753E+008 hours (2.397E+007 days)

Half-Life from Model Lake : 6.276E+009 hours (2.615E+008 days)

Removal In Wastewater Treatment:

Total removal: 4.99 percent

Total biodegradation: 0.12 percent

Total sludge adsorption: 4.88 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 2.9e-005 3.12 1000

Water 14.6 360 1000

Soil 79 720 1000

Sediment 6.46 3.24e+003 0

Persistence Time: 832 hr

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