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CAS Number: 161017-03-4
SMILES : CC(=CCc1c(c2c3C(CC4=C2Oc5cc(cc(c5C4(=O))O)OC)C(Oc3c1O)(C)C)O)C
CHEM :
MOL FOR: C26 H26 O7
MOL WT : 450.49
------------------------------ 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) = 6.68
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 613.88 (Adapted Stein & Brown method)
Melting Pt (deg C): 265.79 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.23E-016 (Modified Grain method)
VP (Pa, 25 deg C) : 6.97E-014 (Modified Grain method)
Subcooled liquid VP: 2.29E-013 mm Hg (25 deg C, Mod-Grain method)
: 3.05E-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): 0.011
log Kow used: 6.68 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.012798 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Ketones
Vinyl/Allyl Ethers
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.78E-019 atm-m3/mole (3.83E-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: 2.818E-014 atm-m3/mole (2.856E-009 Pa-m3/mole)
VP: 5.23E-016 mm Hg (source: MPBPVP)
WS: 0.011 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.68 (KowWin est)
Log Kaw used: -16.811 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 23.491
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2085
Biowin2 (Non-Linear Model) : 0.9937
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.8141 (months )
Biowin4 (Primary Survey Model) : 3.2355 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3146
Biowin6 (MITI Non-Linear Model): 0.0442
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0992
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): 3.05E-011 Pa (2.29E-013 mm Hg)
Log Koa (Koawin est ): 23.491
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.83E+004
Octanol/air (Koa) model: 7.6E+010
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 = 335.3015 E-12 cm3/molecule-sec
Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 22.968 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 111.250000 E-17 cm3/molecule-sec
Half-Life = 0.010 Days (at 7E11 mol/cm3)
Half-Life = 14.834 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 : 8.448E+005 L/kg (MCI method)
Log Koc: 5.927 (MCI method)
Koc : 2.679E+005 L/kg (Kow method)
Log Koc: 5.428 (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 = 3.492 (BCF = 3107 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.1733 days (HL = 0.00671 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.827 (BCF = 6.709)
Log BAF Arnot-Gobas method (upper trophic) = 0.827 (BAF = 6.71)
log Kow used: 6.68 (estimated)
Volatilization from Water:
Henry LC: 3.78E-019 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.287E+015 hours (1.37E+014 days)
Half-Life from Model Lake : 3.586E+016 hours (1.494E+015 days)
Removal In Wastewater Treatment:
Total removal: 93.64 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 92.86 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 6.57e-006 0.187 1000
Water 1.89 1.44e+003 1000
Soil 47 2.88e+003 1000
Sediment 51.1 1.3e+004 0
Persistence Time: 5.59e+003 hr