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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

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