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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