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CAS Number: 169682-22-8

SMILES : CC(=O)Oc1c(c2c(c3ccccc31)OC(C=C2)(c4ccccc4)c5ccccc5)C(=O)OC


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:


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

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