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CAS Number: 65725-11-3
SMILES : CC1=C2C(C3C(C(C1)OC(=O)Cc4ccc(cc4)O)C(=C)C(=O)O3)C(=CC2(=O))CO
CHEM :
MOL FOR: C23 H22 O7
MOL WT : 410.43
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 1.09
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 593.85 (Adapted Stein & Brown method)
Melting Pt (deg C): 256.44 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.84E-016 (Modified Grain method)
VP (Pa, 25 deg C) : 9.12E-014 (Modified Grain method)
Subcooled liquid VP: 2.3E-013 mm Hg (25 deg C, Mod-Grain method)
: 3.06E-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): 3777
log Kow used: 1.09 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 158.2 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acrylates
Esters
Phenols
Vinyl/Allyl Ketones
Vinyl/Allyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.13E-020 atm-m3/mole (2.16E-015 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: 9.780E-020 atm-m3/mole (9.909E-015 Pa-m3/mole)
VP: 6.84E-016 mm Hg (source: MPBPVP)
WS: 3.78E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.09 (KowWin est)
Log Kaw used: -18.060 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 19.150
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2366
Biowin2 (Non-Linear Model) : 0.9994
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6916 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7919 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6368
Biowin6 (MITI Non-Linear Model): 0.1831
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2615
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): 3.07E-011 Pa (2.3E-013 mm Hg)
Log Koa (Koawin est ): 19.150
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.78E+004
Octanol/air (Koa) model: 3.47E+006
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 = 137.5071 E-12 cm3/molecule-sec
Half-Life = 0.078 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.933 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 56.590622 E-17 cm3/molecule-sec
Half-Life = 0.020 Days (at 7E11 mol/cm3)
Half-Life = 29.161 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 : 820.9 L/kg (MCI method)
Log Koc: 2.914 (MCI method)
Koc : 22.28 L/kg (Kow method)
Log Koc: 1.348 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 4.703E-003 L/mol-sec
Kb Half-Life at pH 8: 4.670 years
Kb Half-Life at pH 7: 46.697 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.133 (BCF = 1.359 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.6493 days (HL = 0.002243 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.063 (BCF = 1.156)
Log BAF Arnot-Gobas method (upper trophic) = 0.063 (BAF = 1.156)
log Kow used: 1.09 (estimated)
Volatilization from Water:
Henry LC: 2.13E-020 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.569E+016 hours (2.32E+015 days)
Half-Life from Model Lake : 6.075E+017 hours (2.531E+016 days)
Removal In Wastewater Treatment:
Total removal: 1.90 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.80 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 1.08e-006 0.386 1000
Water 12 900 1000
Soil 87.5 1.8e+003 1000
Sediment 0.544 8.1e+003 0
Persistence Time: 1.82e+003 hr