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CAS Num: 000090-43-7
SMILES : Oc(c(c(cccc1)c1)ccc2)c2
CHEM : 1,1'-Biphenyl -2-ol
MOL FOR: C12 H10 O1
MOL WT : 170.21
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 3.28
Log Kow (Exper. database match) = 3.09
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 317.36 (Adapted Stein & Brown method)
Melting Pt (deg C): 86.56 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000706 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0941 (Modified Grain method)
MP (exp database): 59 deg C
BP (exp database): 286 deg C
VP (exp database): 2.00E-03 mm Hg (2.67E-001 Pa) at 25 deg C
Subcooled liquid VP: 0.00434 mm Hg (25 deg C, exp database VP )
: 0.578 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 535.8
log Kow used: 3.09 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 700 mg/L (25 deg C)
Exper. Ref: TOMLIN,C (1994)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 312.87 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.30E-008 atm-m3/mole (4.36E-003 Pa-m3/mole)
Group Method: 5.23E-008 atm-m3/mole (5.30E-003 Pa-m3/mole)
Exper Database: 1.05E-06 atm-m3/mole (1.06E-001 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: 2.951E-007 atm-m3/mole (2.990E-002 Pa-m3/mole)
VP: 0.000706 mm Hg (source: MPBPVP)
WS: 536 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.09 (exp database)
Log Kaw used: -4.367 (exp database)
Log Koa (KOAWIN v1.10 estimate): 7.457
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9104
Biowin2 (Non-Linear Model) : 0.9644
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9014 (weeks )
Biowin4 (Primary Survey Model) : 3.6467 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3439
Biowin6 (MITI Non-Linear Model): 0.3061
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2761
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): 0.579 Pa (0.00434 mm Hg)
Log Koa (Koawin est ): 7.457
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.18E-006
Octanol/air (Koa) model: 7.03E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000187
Mackay model : 0.000415
Octanol/air (Koa) model: 0.000562
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 27.3363 E-12 cm3/molecule-sec
Half-Life = 0.391 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.695 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.000301 (Junge-Pankow, Mackay avg)
0.000562 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 6722 L/kg (MCI method)
Log Koc: 3.828 (MCI method)
Koc : 632.6 L/kg (Kow method)
Log Koc: 2.801 (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 v3.00):
Log BCF from regression-based method = 1.706 (BCF = 50.79 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2343 days (HL = 0.583 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.927 (BCF = 84.46)
Log BAF Arnot-Gobas method (upper trophic) = 1.927 (BAF = 84.46)
log Kow used: 3.09 (expkow database)
Volatilization from Water:
Henry LC: 1.05E-006 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 728.8 hours (30.37 days)
Half-Life from Model Lake : 8060 hours (335.8 days)
Removal In Wastewater Treatment:
Total removal: 6.59 percent
Total biodegradation: 0.13 percent
Total sludge adsorption: 6.40 percent
Total to Air: 0.06 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.779 9.39 1000
Water 22.8 360 1000
Soil 71.7 720 1000
Sediment 4.65 3.24e+003 0
Persistence Time: 495 hr