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CAS Number: 2545-00-8
SMILES : C1C(C(Oc2cc(cc(c21)O)O)c3ccc(cc3)O)O
CHEM :
MOL FOR: C15 H14 O5
MOL WT : 274.28
------------------------------ 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) = 1.66
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 464.08 (Adapted Stein & Brown method)
Melting Pt (deg C): 195.82 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.67E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 4.89E-009 (Modified Grain method)
Subcooled liquid VP: 2.3E-009 mm Hg (25 deg C, Mod-Grain method)
: 3.06E-007 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 8200
log Kow used: 1.66 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 7061.4 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.85E-022 atm-m3/mole (6.94E-017 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: 1.615E-015 atm-m3/mole (1.637E-010 Pa-m3/mole)
VP: 3.67E-011 mm Hg (source: MPBPVP)
WS: 8.2E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.66 (KowWin est)
Log Kaw used: -19.553 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 21.213
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.3097
Biowin2 (Non-Linear Model) : 0.9969
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7892 (weeks )
Biowin4 (Primary Survey Model) : 3.7091 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4415
Biowin6 (MITI Non-Linear Model): 0.2950
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7672
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): 3.07E-007 Pa (2.3E-009 mm Hg)
Log Koa (Koawin est ): 21.213
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.78
Octanol/air (Koa) model: 4.01E+008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.997
Mackay model : 0.999
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 226.5372 E-12 cm3/molecule-sec
Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.567 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.998 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1937 L/kg (MCI method)
Log Koc: 3.287 (MCI method)
Koc : 97.35 L/kg (Kow method)
Log Koc: 1.988 (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 = 0.759 (BCF = 5.743 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.6493 days (HL = 0.002243 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.222 (BCF = 1.669)
Log BAF Arnot-Gobas method (upper trophic) = 0.222 (BAF = 1.669)
log Kow used: 1.66 (estimated)
Volatilization from Water:
Henry LC: 6.85E-022 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.416E+018 hours (5.898E+016 days)
Half-Life from Model Lake : 1.544E+019 hours (6.434E+017 days)
Removal In Wastewater Treatment:
Total removal: 2.03 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.94 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 5.96e-012 1.13 1000
Water 16 360 1000
Soil 83 720 1000
Sediment 1.02 3.24e+003 0
Persistence Time: 788 hr