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CAS Number: 479-20-9

SMILES : Oc(cc(C)c1C(=O)Oc(cc(c2C(=O)OC)C)c(c2O)C)c(c1O)C=O

CHEM : Atranorin

MOL FOR: C19 H18 O8

MOL WT : 374.35

------------------------------ 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) = 6.86

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):

Boiling Pt (deg C): 521.35 (Adapted Stein & Brown method)

Melting Pt (deg C): 222.57 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 2.23E-012 (Modified Grain method)

VP (Pa, 25 deg C) : 2.97E-010 (Modified Grain method)

MP (exp database): 195 deg C

Subcooled liquid VP: 1.36E-010 mm Hg (25 deg C, Mod-Grain method)

: 1.82E-008 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 0.02303

log Kow used: 6.86 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.22988 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Aldehydes (Mono)

Esters

Salicylates

Phenols, Poly

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 6.23E-013 atm-m3/mole (6.31E-008 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: 4.770E-011 atm-m3/mole (4.833E-006 Pa-m3/mole)

VP: 2.23E-012 mm Hg (source: MPBPVP)

WS: 0.023 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 6.86 (KowWin est)

Log Kaw used: -10.594 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 17.454

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.7138

Biowin2 (Non-Linear Model) : 1.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6192 (weeks-months)

Biowin4 (Primary Survey Model) : 3.8757 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 1.0312

Biowin6 (MITI Non-Linear Model): 0.8809

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.1588

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): 1.81E-008 Pa (1.36E-010 mm Hg)

Log Koa (Koawin est ): 17.454

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 165

Octanol/air (Koa) model: 6.98E+004

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1

Mackay model : 1

Octanol/air (Koa) model: 1

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 217.9236 E-12 cm3/molecule-sec

Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.589 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

1 (Junge-Pankow, Mackay avg)

1 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 497.3 L/kg (MCI method)

Log Koc: 2.697 (MCI method)

Koc : 7.238E+004 L/kg (Kow method)

Log Koc: 4.860 (Kow method)

Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:

Total Kb for pH > 8 at 25 deg C : 1.432E+000 L/mol-sec

Kb Half-Life at pH 8: 5.601 days

Kb Half-Life at pH 7: 56.013 days

(Total Kb applies only to esters, carbmates, alkyl halides)

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 4.196 (BCF = 1.569e+004 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -2.8852 days (HL = 0.001303 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.741 (BCF = 5.507)

Log BAF Arnot-Gobas method (upper trophic) = 0.741 (BAF = 5.508)

log Kow used: 6.86 (estimated)

Volatilization from Water:

Henry LC: 6.23E-013 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.818E+009 hours (7.576E+007 days)

Half-Life from Model Lake : 1.984E+010 hours (8.265E+008 days)

Removal In Wastewater Treatment:

Total removal: 93.77 percent

Total biodegradation: 0.78 percent

Total sludge adsorption: 93.00 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 0.0149 1.18 1000

Water 14.4 900 1000

Soil 85.3 1.8e+003 1000

Sediment 0.291 8.1e+003 0

Persistence Time: 1.49e+003 hr

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