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CAS Number:
SMILES : CC1C(c2c3c(cc(c2C(=O)O1)O)OC4(C(C3)C5(C=CC(=O)C(C5CC4O)(C)C)C)C)OC(=O
)C
CHEM : chrodrimanin B
MOL FOR: C27 H32 O8
MOL WT : 484.55
------------------------------ 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) = 3.52
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 629.10 (Adapted Stein & Brown method)
Melting Pt (deg C): 272.90 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.29E-017 (Modified Grain method)
VP (Pa, 25 deg C) : 4.38E-015 (Modified Grain method)
Subcooled liquid VP: 1.76E-014 mm Hg (25 deg C, Mod-Grain method)
: 2.35E-012 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 10.91
log Kow used: 3.52 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.10328 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Phenols
Vinyl/Allyl Ketones
Salicylates
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.02E-017 atm-m3/mole (1.03E-012 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: 1.923E-018 atm-m3/mole (1.948E-013 Pa-m3/mole)
VP: 3.29E-017 mm Hg (source: MPBPVP)
WS: 10.9 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.52 (KowWin est)
Log Kaw used: -15.380 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 18.900
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7814
Biowin2 (Non-Linear Model) : 0.9711
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.8333 (months )
Biowin4 (Primary Survey Model) : 3.3018 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7264
Biowin6 (MITI Non-Linear Model): 0.1716
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5941
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): 2.35E-012 Pa (1.76E-014 mm Hg)
Log Koa (Koawin est ): 18.900
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.28E+006
Octanol/air (Koa) model: 1.95E+006
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 = 314.1014 E-12 cm3/molecule-sec
Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 24.518 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec
Half-Life = 6.549 Days (at 7E11 mol/cm3)
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 : 1718 L/kg (MCI method)
Log Koc: 3.235 (MCI method)
Koc : 559.6 L/kg (Kow method)
Log Koc: 2.748 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 6.163E-002 L/mol-sec
Kb Half-Life at pH 8: 130.161 days
Kb Half-Life at pH 7: 3.564 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.989 (BCF = 97.58 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -3.1530 days (HL = 0.0007031 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.817 (BCF = 6.555)
Log BAF Arnot-Gobas method (upper trophic) = 0.817 (BAF = 6.555)
log Kow used: 3.52 (estimated)
Volatilization from Water:
Henry LC: 1.02E-017 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.264E+014 hours (5.265E+012 days)
Half-Life from Model Lake : 1.378E+015 hours (5.743E+013 days)
Removal In Wastewater Treatment:
Total removal: 13.49 percent
Total biodegradation: 0.19 percent
Total sludge adsorption: 13.31 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 0.0039 0.813 1000
Water 9.85 1.44e+003 1000
Soil 89 2.88e+003 1000
Sediment 1.15 1.3e+004 0
Persistence Time: 2.53e+003 hr