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CAS Number: 14813-29-7
SMILES : CC(=O)Oc1cc2c(c(c1)OC(=O)C)C(=O)C(=C(O2)c3cc(c(c(c3)OC(=O)C)OC(=O)C)O
C(=O)C)OC(=O)C
CHEM :
MOL FOR: C27 H22 O14
MOL WT : 570.47
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 2.45
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 638.35 (Adapted Stein & Brown method)
Melting Pt (deg C): 277.22 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.2E-014 (Modified Grain method)
VP (Pa, 25 deg C) : 1.6E-012 (Modified Grain method)
Subcooled liquid VP: 7.27E-012 mm Hg (25 deg C, Mod-Grain method)
: 9.69E-010 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.032
log Kow used: 2.45 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 27.187 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Vinyl/Allyl Ketones
Vinyl/Allyl Ethers
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.22E-018 atm-m3/mole (1.23E-013 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: 4.433E-015 atm-m3/mole (4.492E-010 Pa-m3/mole)
VP: 1.2E-014 mm Hg (source: MPBPVP)
WS: 2.03 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.45 (KowWin est)
Log Kaw used: -16.302 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 18.752
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.6598
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6992 (weeks-months)
Biowin4 (Primary Survey Model) : 4.4534 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.4257
Biowin6 (MITI Non-Linear Model): 0.9703
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7942
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): 9.69E-010 Pa (7.27E-012 mm Hg)
Log Koa (Koawin est ): 18.752
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.09E+003
Octanol/air (Koa) model: 1.39E+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 = 61.0358 E-12 cm3/molecule-sec
Half-Life = 0.175 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.103 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 10.500000 E-17 cm3/molecule-sec
Half-Life = 0.109 Days (at 7E11 mol/cm3)
Half-Life = 2.619 Hrs
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 : 1.523E+006 L/kg (MCI method)
Log Koc: 6.183 (MCI method)
Koc : 251.5 L/kg (Kow method)
Log Koc: 2.401 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.309E+001 L/mol-sec
Kb Half-Life at pH 8: 5.819 hours
Kb Half-Life at pH 7: 2.425 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.698 (BCF = 4.985 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -4.8817 days (HL = 1.313e-005 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.551 (BCF = 3.552)
Log BAF Arnot-Gobas method (upper trophic) = 0.551 (BAF = 3.552)
log Kow used: 2.45 (estimated)
Volatilization from Water:
Henry LC: 1.22E-018 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.146E+015 hours (4.776E+013 days)
Half-Life from Model Lake : 1.25E+016 hours (5.21E+014 days)
Removal In Wastewater Treatment:
Total removal: 2.96 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.86 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 1.03e-006 1.61 1000
Water 2.01 900 1000
Soil 42.3 1.8e+003 1000
Sediment 55.7 8.1e+003 0
Persistence Time: 3.89e+003 hr