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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