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CAS Number: 1448-23-3

SMILES : O=C1OC2C34C(C5(C(C(O)C=C(C5C2)C)O)C)C(O)(OC4)C(C(C3C1OC(=O)C(O)(CC)C)

C)O

CHEM : Glaucarubin

MOL FOR: C25 H36 O10

MOL WT : 496.56

------------------------------ EPI SUMMARY (v4.10) --------------------------

Henry LC (atm-m3/mole) : ------

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Water Solubility (mg/L): ------

Physical Property Inputs:

Vapor Pressure (mm Hg) : ------

Melting Point (deg C) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.68 estimate) = -1.08

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

Boiling Pt (deg C): 651.08 (Adapted Stein & Brown method)

Melting Pt (deg C): 283.17 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 2.16E-019 (Modified Grain method)

VP (Pa, 25 deg C) : 2.88E-017 (Modified Grain method)

Subcooled liquid VP: 1.55E-016 mm Hg (25 deg C, Mod-Grain method)

: 2.07E-014 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 6270

log Kow used: -1.08 (estimated)

no-melting pt equation used

Water Sol (Exper. database match) = 1800 mg/L ( deg C)

Exper. Ref: MERCK INDEX (1996); less than

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 2.0084e+005 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

Vinyl/Allyl Alcohols

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

Bond Method : 4.57E-015 atm-m3/mole (4.64E-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: 2.251E-023 atm-m3/mole (2.281E-018 Pa-m3/mole)

VP: 2.16E-019 mm Hg (source: MPBPVP)

WS: 6.27E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: -1.08 (KowWin est)

Log Kaw used: -12.729 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 11.649

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.2526

Biowin2 (Non-Linear Model) : 0.0546

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.0050 (months )

Biowin4 (Primary Survey Model) : 3.3541 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.8868

Biowin6 (MITI Non-Linear Model): 0.0722

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.3465

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): 2.07E-014 Pa (1.55E-016 mm Hg)

Log Koa (Koawin est ): 11.649

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

Mackay model : 1.45E+008

Octanol/air (Koa) model: 0.109

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1

Mackay model : 1

Octanol/air (Koa) model: 0.897

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 167.9913 E-12 cm3/molecule-sec

Half-Life = 0.064 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.764 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec

Half-Life = 0.027 Days (at 7E11 mol/cm3)

Half-Life = 38.378 Min

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

1 (Junge-Pankow, Mackay avg)

0.897 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 850.3 L/kg (MCI method)

Log Koc: 2.930 (MCI method)

Koc : 0.1919 L/kg (Kow method)

Log Koc: -0.717 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 1.356E-004 L/mol-sec

Kb Half-Life at pH 8: 161.917 years

Kb Half-Life at pH 7: 1619.168 years

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

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -2.8993 days (HL = 0.001261 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.048 (BCF = 0.8946)

Log BAF Arnot-Gobas method (upper trophic) = -0.048 (BAF = 0.8946)

log Kow used: -1.08 (estimated)

Volatilization from Water:

Henry LC: 4.57E-015 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2.855E+011 hours (1.19E+010 days)

Half-Life from Model Lake : 3.114E+012 hours (1.298E+011 days)

Removal In Wastewater Treatment:

Total removal: 1.85 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.75 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 0.0133 0.451 1000

Water 14.8 1.44e+003 1000

Soil 84.3 2.88e+003 1000

Sediment 0.805 1.3e+004 0

Persistence Time: 1.59e+003 hr

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