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CAS Number: 128553-97-9
SMILES : CC1=CC(C(C(C1)c2c(cc(cc2)O)O)C(=O)c3c(c(c(cc3)O)C=CC(C)C)O)c4c(ccc(c4
O)C(=O)C=Cc5c(cc(cc5)O)O)O
CHEM :
MOL FOR: C40 H38 O10
MOL WT : 678.74
------------------------------ 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) = 9.14
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 947.74 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.26E-027 (Modified Grain method)
VP (Pa, 25 deg C) : 1.69E-025 (Modified Grain method)
Subcooled liquid VP: 6.48E-024 mm Hg (25 deg C, Mod-Grain method)
: 8.64E-022 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.866e-006
log Kow used: 9.14 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.5526e-006 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Ketones
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.13E-037 atm-m3/mole (2.15E-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: 3.926E-022 atm-m3/mole (3.978E-017 Pa-m3/mole)
VP: 1.26E-027 mm Hg (source: MPBPVP)
WS: 2.87E-006 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 9.14 (KowWin est)
Log Kaw used: -35.060 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 44.200
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.4739
Biowin2 (Non-Linear Model) : 0.7084
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.9556 (months )
Biowin4 (Primary Survey Model) : 3.0045 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.4815
Biowin6 (MITI Non-Linear Model): 0.0001
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.2717
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): 8.64E-022 Pa (6.48E-024 mm Hg)
Log Koa (Koawin est ): 44.200
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.47E+015
Octanol/air (Koa) model: 3.89E+031
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 = 386.7928 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 397.0528 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 19.910 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 19.396 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 50.875000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 58.750000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 32.437 Min (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 28.089 Min (at 7E11 mol/cm3) [Trans-isomer]
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 : 8.097E+009 L/kg (MCI method)
Log Koc: 9.908 (MCI method)
Koc : 5.09E+007 L/kg (Kow method)
Log Koc: 7.707 (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 = 2.488 (BCF = 307.8 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -3.0789 days (HL = 0.0008338 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.030 (BCF = 0.9325)
Log BAF Arnot-Gobas method (upper trophic) = -0.030 (BAF = 0.9325)
log Kow used: 9.14 (estimated)
Volatilization from Water:
Henry LC: 2.13E-037 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7.161E+033 hours (2.984E+032 days)
Half-Life from Model Lake : 7.812E+034 hours (3.255E+033 days)
Removal In Wastewater Treatment:
Total removal: 94.03 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 2.01e-013 0.298 1000
Water 1.08 1.44e+003 1000
Soil 41.6 2.88e+003 1000
Sediment 57.3 1.3e+004 0
Persistence Time: 6.32e+003 hr