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CAS Number: 21255-69-6
SMILES : c1cc(O)cc(O)c1C(=O)C(C)c2ccc(O)cc2
CHEM : O-Desmethylangolensin
MOL FOR: C15 H14 O4
MOL WT : 258.28
------------------------------ 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) = 3.14
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 425.64 (Adapted Stein & Brown method)
Melting Pt (deg C): 177.86 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.13E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 2.84E-007 (Modified Grain method)
Subcooled liquid VP: 8.24E-008 mm Hg (25 deg C, Mod-Grain method)
: 1.1E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 169.9
log Kow used: 3.14 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2425.4 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.49E-015 atm-m3/mole (1.51E-010 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: 4.261E-012 atm-m3/mole (4.317E-007 Pa-m3/mole)
VP: 2.13E-009 mm Hg (source: MPBPVP)
WS: 170 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.14 (KowWin est)
Log Kaw used: -13.215 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 16.355
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0335
Biowin2 (Non-Linear Model) : 0.8994
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7002 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5034 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3024
Biowin6 (MITI Non-Linear Model): 0.1811
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1426
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): 1.1E-005 Pa (8.24E-008 mm Hg)
Log Koa (Koawin est ): 16.355
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.273
Octanol/air (Koa) model: 5.56E+003
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.908
Mackay model : 0.956
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 202.4054 E-12 cm3/molecule-sec
Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.634 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.932 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 7335 L/kg (MCI method)
Log Koc: 3.865 (MCI method)
Koc : 2281 L/kg (Kow method)
Log Koc: 3.358 (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 = 1.151 (BCF = 14.15 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.8646 days (HL = 0.01366 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.794 (BCF = 6.218)
Log BAF Arnot-Gobas method (upper trophic) = 0.794 (BAF = 6.218)
log Kow used: 3.14 (estimated)
Volatilization from Water:
Henry LC: 1.49E-015 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.315E+011 hours (2.631E+010 days)
Half-Life from Model Lake : 6.889E+012 hours (2.87E+011 days)
Removal In Wastewater Treatment:
Total removal: 7.07 percent
Total biodegradation: 0.13 percent
Total sludge adsorption: 6.94 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 1.48e-007 1.27 1000
Water 10.5 900 1000
Soil 85 1.8e+003 1000
Sediment 4.49 8.1e+003 0
Persistence Time: 1.93e+003 hr