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CAS Number: 131-56-6
SMILES : O=C(c(cccc1)c1)c(c(O)cc(O)c2)c2
CHEM : Methanone, (2,4-dihydroxyphenyl)phenyl-
MOL FOR: C13 H10 O3
MOL WT : 214.22
------------------------------ 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) = 2.96
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 374.59 (Adapted Stein & Brown method)
Melting Pt (deg C): 141.91 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.41E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 1.88E-005 (Modified Grain method)
MP (exp database): 144 deg C
Subcooled liquid VP: 2.27E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000302 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 413.4
log Kow used: 2.96 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 26456 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.65E-011 atm-m3/mole (2.68E-006 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 9.614E-011 atm-m3/mole (9.741E-006 Pa-m3/mole)
VP: 1.41E-007 mm Hg (source: MPBPVP)
WS: 413 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.96 (KowWin est)
Log Kaw used: -8.965 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.925
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0121
Biowin2 (Non-Linear Model) : 0.9581
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8381 (weeks )
Biowin4 (Primary Survey Model) : 3.6007 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3868
Biowin6 (MITI Non-Linear Model): 0.2917
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0604
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): 0.000303 Pa (2.27E-006 mm Hg)
Log Koa (Koawin est ): 11.925
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00991
Octanol/air (Koa) model: 0.207
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.264
Mackay model : 0.442
Octanol/air (Koa) model: 0.943
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 200.2800 E-12 cm3/molecule-sec
Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.641 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.353 (Junge-Pankow, Mackay avg)
0.943 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1914 L/kg (MCI method)
Log Koc: 3.282 (MCI method)
Koc : 1235 L/kg (Kow method)
Log Koc: 3.092 (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 = 1.037 (BCF = 10.9 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.6287 days (HL = 0.02351 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.964 (BCF = 9.2)
Log BAF Arnot-Gobas method (upper trophic) = 0.964 (BAF = 9.2)
log Kow used: 2.96 (estimated)
Volatilization from Water:
Henry LC: 2.65E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.234E+007 hours (1.347E+006 days)
Half-Life from Model Lake : 3.528E+008 hours (1.47E+007 days)
Removal In Wastewater Treatment:
Total removal: 5.36 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 5.24 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 0.00066 1.28 1000
Water 16 360 1000
Soil 83 720 1000
Sediment 1.01 3.24e+003 0
Persistence Time: 785 hr