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CAS Number: 169682-22-8
SMILES : CC(=O)Oc1c(c2c(c3ccccc31)OC(C=C2)(c4ccccc4)c5ccccc5)C(=O)OC
CHEM :
MOL FOR: C29 H22 O5
MOL WT : 450.49
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 6.70
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 555.67 (Adapted Stein & Brown method)
Melting Pt (deg C): 233.79 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.87E-012 (Modified Grain method)
VP (Pa, 25 deg C) : 7.82E-010 (Modified Grain method)
Subcooled liquid VP: 1.04E-009 mm Hg (25 deg C, Mod-Grain method)
: 1.39E-007 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.002822
log Kow used: 6.70 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.00025491 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Vinyl/Allyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.20E-012 atm-m3/mole (4.25E-007 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: 1.233E-009 atm-m3/mole (1.249E-004 Pa-m3/mole)
VP: 5.87E-012 mm Hg (source: MPBPVP)
WS: 0.00282 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.70 (KowWin est)
Log Kaw used: -9.765 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 16.465
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0856
Biowin2 (Non-Linear Model) : 0.9999
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2578 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5892 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4505
Biowin6 (MITI Non-Linear Model): 0.1103
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1823
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): 1.39E-007 Pa (1.04E-009 mm Hg)
Log Koa (Koawin est ): 16.465
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 21.6
Octanol/air (Koa) model: 7.16E+003
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.999
Mackay model : 0.999
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 79.8036 E-12 cm3/molecule-sec
Half-Life = 0.134 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.608 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec
Half-Life = 0.546 Days (at 7E11 mol/cm3)
Half-Life = 13.097 Hrs
Fraction sorbed to airborne particulates (phi):
0.999 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 8.976E+005 L/kg (MCI method)
Log Koc: 5.953 (MCI method)
Koc : 3.596E+004 L/kg (Kow method)
Log Koc: 4.556 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.346E+000 L/mol-sec
Kb Half-Life at pH 8: 5.961 days
Kb Half-Life at pH 7: 59.606 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 4.086 (BCF = 1.219e+004 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6755 days (HL = 0.2111 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.647 (BCF = 44.41)
Log BAF Arnot-Gobas method (upper trophic) = 1.652 (BAF = 44.88)
log Kow used: 6.70 (estimated)
Volatilization from Water:
Henry LC: 4.2E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.959E+008 hours (1.233E+007 days)
Half-Life from Model Lake : 3.228E+009 hours (1.345E+008 days)
Removal In Wastewater Treatment:
Total removal: 93.66 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 92.88 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 0.0135 2.58 1000
Water 2.72 900 1000
Soil 41.1 1.8e+003 1000
Sediment 56.2 8.1e+003 0
Persistence Time: 3.3e+003 hr