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CAS Number: 437711-43-8
SMILES : CC(=CCc1c2c(cc(c1OC)O)Oc3cc(c(c(c3C2(=O))O)CC(C(=C)C)O)O)C
CHEM :
MOL FOR: C24 H26 O7
MOL WT : 426.47
------------------------------ 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) = 6.25
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 607.26 (Adapted Stein & Brown method)
Melting Pt (deg C): 262.70 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.16E-016 (Modified Grain method)
VP (Pa, 25 deg C) : 2.89E-014 (Modified Grain method)
Subcooled liquid VP: 8.67E-014 mm Hg (25 deg C, Mod-Grain method)
: 1.16E-011 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.009191
log Kow used: 6.25 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.37567 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Alcohols
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.35E-021 atm-m3/mole (6.43E-016 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: 1.319E-014 atm-m3/mole (1.336E-009 Pa-m3/mole)
VP: 2.16E-016 mm Hg (source: MPBPVP)
WS: 0.00919 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.25 (KowWin est)
Log Kaw used: -18.586 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 24.836
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.4307
Biowin2 (Non-Linear Model) : 0.9975
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2974 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4759 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1800
Biowin6 (MITI Non-Linear Model): 0.0222
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0360
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): 1.16E-011 Pa (8.67E-014 mm Hg)
Log Koa (Koawin est ): 24.836
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.6E+005
Octanol/air (Koa) model: 1.68E+012
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 = 350.5321 E-12 cm3/molecule-sec
Half-Life = 0.031 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 21.970 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 44.200001 E-17 cm3/molecule-sec
Half-Life = 0.026 Days (at 7E11 mol/cm3)
Half-Life = 37.336 Min
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 : 5.949E+004 L/kg (MCI method)
Log Koc: 4.774 (MCI method)
Koc : 5.282E+004 L/kg (Kow method)
Log Koc: 4.723 (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 = 2.950 (BCF = 891.9 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.3624 days (HL = 0.004341 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.976 (BCF = 9.472)
Log BAF Arnot-Gobas method (upper trophic) = 0.976 (BAF = 9.472)
log Kow used: 6.25 (estimated)
Volatilization from Water:
Henry LC: 6.35E-021 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.904E+017 hours (7.934E+015 days)
Half-Life from Model Lake : 2.077E+018 hours (8.655E+016 days)
Removal In Wastewater Treatment:
Total removal: 92.97 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 92.20 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 6.85e-007 0.336 1000
Water 7.49 900 1000
Soil 70 1.8e+003 1000
Sediment 22.5 8.1e+003 0
Persistence Time: 2.35e+003 hr