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CAS Number: 76472-87-2
SMILES : CC1=CC(C(C(C1)c2c(cc(cc2)O)O)C(=O)c3c(c(c(cc3)O)CC=C(C)C)O)c4c(cc(c5c
4OC(=C(C5(=O))CC=C(C)C)c6c(cc(cc6)O)O)O)O
CHEM :
MOL FOR: C45 H44 O11
MOL WT : 760.84
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 11.48
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 1037.15 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.47E-030 (Modified Grain method)
VP (Pa, 25 deg C) : 1.95E-028 (Modified Grain method)
Subcooled liquid VP: 7.51E-027 mm Hg (25 deg C, Mod-Grain method)
: 1E-024 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 8.254e-009
log Kow used: 11.48 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 7.6084e-007 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 : 4.21E-037 atm-m3/mole (4.26E-032 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: 1.783E-022 atm-m3/mole (1.807E-017 Pa-m3/mole)
VP: 1.47E-030 mm Hg (source: MPBPVP)
WS: 8.25E-009 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 11.48 (KowWin est)
Log Kaw used: -34.764 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 46.244
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.6214
Biowin2 (Non-Linear Model) : 0.9274
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.6412 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.8946 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.5059
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.9403
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): 1E-024 Pa (7.51E-027 mm Hg)
Log Koa (Koawin est ): 46.244
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3E+018
Octanol/air (Koa) model: 4.31E+033
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 = 523.0903 E-12 cm3/molecule-sec
Half-Life = 0.020 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 14.722 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 197.250000 E-17 cm3/molecule-sec
Half-Life = 0.006 Days (at 7E11 mol/cm3)
Half-Life = 8.366 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 : 1E+010 L/kg (MCI method)
Log Koc: 10.691 (MCI method)
Koc : 1.14E+009 L/kg (Kow method)
Log Koc: 9.057 (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 = 1.345 (BCF = 22.13 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.0611 days (HL = 0.008687 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8932)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.8932)
log Kow used: 11.48 (estimated)
Volatilization from Water:
Henry LC: 4.21E-037 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.836E+033 hours (1.598E+032 days)
Half-Life from Model Lake : 4.185E+034 hours (1.744E+033 days)
Removal In Wastewater Treatment:
Total removal: 94.04 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.26 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 1.57e-010 0.109 1000
Water 0.962 4.32e+003 1000
Soil 57.6 8.64e+003 1000
Sediment 41.4 3.89e+004 0
Persistence Time: 1.37e+004 hr