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CAS Number: 31701-93-6
SMILES : C1C(C(Oc2cc(cc(c21)O)O)C3=CC(=O)C(=C4C(=C3)C(=CC(=C4O)O)C5C(Cc6c(cc(c
c6O5)O)O)O)O)O
CHEM :
MOL FOR: C29 H24 O12
MOL WT : 564.51
------------------------------ 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) = 0.49
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 920.80 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.06E-030 (Modified Grain method)
VP (Pa, 25 deg C) : 1.07E-027 (Modified Grain method)
Subcooled liquid VP: 4.13E-026 mm Hg (25 deg C, Mod-Grain method)
: 5.5E-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): 399.5
log Kow used: 0.49 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.089859 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Ketones
Vinyl/Allyl Ethers
Vinyl/Allyl Alcohols
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.18E-030 atm-m3/mole (2.21E-025 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: 1.499E-032 atm-m3/mole (1.518E-027 Pa-m3/mole)
VP: 8.06E-030 mm Hg (source: MPBPVP)
WS: 400 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.49 (KowWin est)
Log Kaw used: -28.050 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 28.540
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 2.1157
Biowin2 (Non-Linear Model) : 0.9999
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6886 (weeks-months)
Biowin4 (Primary Survey Model) : 3.8343 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5934
Biowin6 (MITI Non-Linear Model): 0.0288
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.0989
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): 5.51E-024 Pa (4.13E-026 mm Hg)
Log Koa (Koawin est ): 28.540
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.45E+017
Octanol/air (Koa) model: 8.51E+015
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 = 456.9775 E-12 cm3/molecule-sec
Half-Life = 0.023 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 16.852 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 7.212500 E-17 cm3/molecule-sec
Half-Life = 0.159 Days (at 7E11 mol/cm3)
Half-Life = 3.813 Hrs
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 : 1.64E+005 L/kg (MCI method)
Log Koc: 5.215 (MCI method)
Koc : 22.29 L/kg (Kow method)
Log Koc: 1.348 (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) = -3.4695 days (HL = 0.0003393 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.022 (BCF = 0.9513)
Log BAF Arnot-Gobas method (upper trophic) = -0.022 (BAF = 0.9513)
log Kow used: 0.49 (estimated)
Volatilization from Water:
Henry LC: 2.18E-030 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.381E+026 hours (2.659E+025 days)
Half-Life from Model Lake : 6.961E+027 hours (2.9E+026 days)
Removal In Wastewater Treatment:
Total removal: 1.86 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.77 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 0.000662 0.49 1000
Water 4.96 900 1000
Soil 56 1.8e+003 1000
Sediment 39 8.1e+003 0
Persistence Time: 2.82e+003 hr