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CAS Number: 307976-92-7

SMILES : O=C(OC4C=C1CC(OC(=O)C)CCC1(C3CCC2(C(=O)CCC2C34)C)C)c5ccccc5


MOL FOR: C28 H34 O5

MOL WT : 450.58

------------------------------ 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) = 4.91

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):

Boiling Pt (deg C): 501.49 (Adapted Stein & Brown method)

Melting Pt (deg C): 200.12 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 3.58E-010 (Modified Grain method)

VP (Pa, 25 deg C) : 4.77E-008 (Modified Grain method)

Subcooled liquid VP: 2.52E-008 mm Hg (25 deg C, Mod-Grain method)

: 3.35E-006 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 0.09505

log Kow used: 4.91 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.59921 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


Vinyl/Allyl Esters

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 2.03E-010 atm-m3/mole (2.06E-005 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: 2.233E-009 atm-m3/mole (2.263E-004 Pa-m3/mole)

VP: 3.58E-010 mm Hg (source: MPBPVP)

WS: 0.095 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 4.91 (KowWin est)

Log Kaw used: -8.081 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 12.991

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6485

Biowin2 (Non-Linear Model) : 0.9352

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.0592 (months )

Biowin4 (Primary Survey Model) : 3.3314 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5609

Biowin6 (MITI Non-Linear Model): 0.0943

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -1.0946

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): 3.36E-006 Pa (2.52E-008 mm Hg)

Log Koa (Koawin est ): 12.991

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 0.893

Octanol/air (Koa) model: 2.4

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.97

Mackay model : 0.986

Octanol/air (Koa) model: 0.995

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 125.7645 E-12 cm3/molecule-sec

Half-Life = 0.085 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.021 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec

Half-Life = 0.155 Days (at 7E11 mol/cm3)

Half-Life = 3.720 Hrs

Fraction sorbed to airborne particulates (phi):

0.978 (Junge-Pankow, Mackay avg)

0.995 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1.18E+005 L/kg (MCI method)

Log Koc: 5.072 (MCI method)

Koc : 5074 L/kg (Kow method)

Log Koc: 3.705 (Kow method)

Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:

Total Kb for pH > 8 at 25 deg C : 9.104E-002 L/mol-sec

Kb Half-Life at pH 8: 88.114 days

Kb Half-Life at pH 7: 2.412 years

(Total Kb applies only to esters, carbmates, alkyl halides)

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 2.905 (BCF = 804.3 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.7473 days (HL = 0.1789 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.877 (BCF = 75.25)

Log BAF Arnot-Gobas method (upper trophic) = 1.877 (BAF = 75.26)

log Kow used: 4.91 (estimated)

Volatilization from Water:

Henry LC: 2.03E-010 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 6.122E+006 hours (2.551E+005 days)

Half-Life from Model Lake : 6.679E+007 hours (2.783E+006 days)

Removal In Wastewater Treatment:

Total removal: 74.65 percent

Total biodegradation: 0.66 percent

Total sludge adsorption: 73.99 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 0.0123 1.32 1000

Water 5.04 1.44e+003 1000

Soil 54.7 2.88e+003 1000

Sediment 40.2 1.3e+004 0

Persistence Time: 3.31e+003 hr

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