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CAS Number: 495-31-8
SMILES : O=C(O3)C=Cc1c3cc(OCC2C(OC4OC(CO)C(O)C(O)C4O)(C)C)c2c1
CHEM : Nodakenin
MOL FOR: C20 H24 O9
MOL WT : 408.41
------------------------------ 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) = -0.02
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 611.95 (Adapted Stein & Brown method)
Melting Pt (deg C): 264.89 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.97E-017 (Modified Grain method)
VP (Pa, 25 deg C) : 3.96E-015 (Modified Grain method)
MP (exp database): 218 dec deg C
Subcooled liquid VP: 3.41E-015 mm Hg (25 deg C, Mod-Grain method)
: 4.54E-013 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2820
log Kow used: -0.02 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.91E-020 atm-m3/mole (1.00E-014 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: 5.660E-021 atm-m3/mole (5.735E-016 Pa-m3/mole)
VP: 2.97E-017 mm Hg (source: MPBPVP)
WS: 2.82E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.02 (KowWin est)
Log Kaw used: -17.392 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 17.372
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6701
Biowin2 (Non-Linear Model) : 0.5008
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7143 (weeks-months)
Biowin4 (Primary Survey Model) : 3.8409 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9024
Biowin6 (MITI Non-Linear Model): 0.3369
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3931
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): 4.55E-013 Pa (3.41E-015 mm Hg)
Log Koa (Koawin est ): 17.372
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.6E+006
Octanol/air (Koa) model: 5.78E+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 = 119.0535 E-12 cm3/molecule-sec
Half-Life = 0.090 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.078 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec
Half-Life = 0.546 Days (at 7E11 mol/cm3)
Half-Life = 13.097 Hrs
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 : 24.57 L/kg (MCI method)
Log Koc: 1.390 (MCI method)
Koc : 0.7948 L/kg (Kow method)
Log Koc: -0.100 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.8222 days (HL = 0.001506 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.040 (BCF = 0.9114)
Log BAF Arnot-Gobas method (upper trophic) = -0.040 (BAF = 0.9114)
log Kow used: -0.02 (estimated)
Volatilization from Water:
Henry LC: 9.91E-020 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.194E+016 hours (4.975E+014 days)
Half-Life from Model Lake : 1.302E+017 hours (5.427E+015 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 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 0.000132 1.85 1000
Water 27.3 900 1000
Soil 72.6 1.8e+003 1000
Sediment 0.0841 8.1e+003 0
Persistence Time: 1.31e+003 hr