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CAS Number: 92-88-6
SMILES : Oc(ccc(c(ccc(O)c1)c1)c2)c2
CHEM : 1,1'-Biphenyl -4,4'-diol
MOL FOR: C12 H10 O2
MOL WT : 186.21
------------------------------ 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) = 2.80
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 354.41 (Adapted Stein & Brown method)
Melting Pt (deg C): 126.99 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.15E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 1.53E-006 (Modified Grain method)
MP (exp database): 283 deg C
Subcooled liquid VP: 8.22E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.0011 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 798.2
log Kow used: 2.80 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1977.9 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.48E-012 atm-m3/mole (4.54E-007 Pa-m3/mole)
Group Method: 6.43E-012 atm-m3/mole (6.52E-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: 3.530E-012 atm-m3/mole (3.577E-007 Pa-m3/mole)
VP: 1.15E-008 mm Hg (source: MPBPVP)
WS: 798 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.80 (KowWin est)
Log Kaw used: -9.737 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.537
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8905
Biowin2 (Non-Linear Model) : 0.8986
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9004 (weeks )
Biowin4 (Primary Survey Model) : 3.6585 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3524
Biowin6 (MITI Non-Linear Model): 0.2866
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2341
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): 0.0011 Pa (8.22E-006 mm Hg)
Log Koa (Koawin est ): 12.537
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00274
Octanol/air (Koa) model: 0.845
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.09
Mackay model : 0.18
Octanol/air (Koa) model: 0.985
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 47.8979 E-12 cm3/molecule-sec
Half-Life = 0.223 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.680 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.135 (Junge-Pankow, Mackay avg)
0.985 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 8462 L/kg (MCI method)
Log Koc: 3.927 (MCI method)
Koc : 642 L/kg (Kow method)
Log Koc: 2.808 (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 = 1.512 (BCF = 32.52 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5015 days (HL = 0.3152 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.637 (BCF = 43.33)
Log BAF Arnot-Gobas method (upper trophic) = 1.637 (BAF = 43.33)
log Kow used: 2.80 (estimated)
Volatilization from Water:
Henry LC: 6.43E-012 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.243E+008 hours (5.177E+006 days)
Half-Life from Model Lake : 1.355E+009 hours (5.648E+007 days)
Removal In Wastewater Treatment:
Total removal: 4.31 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 4.20 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 0.000935 5.36 1000
Water 15.2 360 1000
Soil 80.9 720 1000
Sediment 3.86 3.24e+003 0
Persistence Time: 811 hr