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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