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CAS Number: 92121-62-5

SMILES : CC1=CC(C(=O)C(=C)C2CC(C2C(C1(=O))O)(C)C)OC(=O)C

CHEM :

MOL FOR: C17 H22 O5

MOL WT : 306.36

------------------------------ 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) = 2.47

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

Boiling Pt (deg C): 421.64 (Adapted Stein & Brown method)

Melting Pt (deg C): 166.87 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.47E-009 (Modified Grain method)

VP (Pa, 25 deg C) : 1.96E-007 (Modified Grain method)

Subcooled liquid VP: 4.26E-008 mm Hg (25 deg C, Mod-Grain method)

: 5.68E-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): 284.4

log Kow used: 2.47 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 9.0812 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Esters

Vinyl/Allyl Ketones

Ketone alcohols

Vinyl/Allyl Esters

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

Bond Method : 7.52E-011 atm-m3/mole (7.62E-006 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: 2.084E-012 atm-m3/mole (2.111E-007 Pa-m3/mole)

VP: 1.47E-009 mm Hg (source: MPBPVP)

WS: 284 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.47 (KowWin est)

Log Kaw used: -8.512 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 10.982

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7643

Biowin2 (Non-Linear Model) : 0.7732

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.5653 (weeks-months)

Biowin4 (Primary Survey Model) : 3.5663 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6984

Biowin6 (MITI Non-Linear Model): 0.2849

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.4784

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): 5.68E-006 Pa (4.26E-008 mm Hg)

Log Koa (Koawin est ): 10.982

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

Mackay model : 0.528

Octanol/air (Koa) model: 0.0236

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.95

Mackay model : 0.977

Octanol/air (Koa) model: 0.653

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 138.1370 E-12 cm3/molecule-sec

Half-Life = 0.077 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.929 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 8.531250 E-17 cm3/molecule-sec

Half-Life = 0.134 Days (at 7E11 mol/cm3)

Half-Life = 3.224 Hrs

Fraction sorbed to airborne particulates (phi):

0.964 (Junge-Pankow, Mackay avg)

0.653 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 10 L/kg (MCI method)

Log Koc: 1.000 (MCI method)

Koc : 160.5 L/kg (Kow method)

Log Koc: 2.205 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 9.082E-002 L/mol-sec

Kb Half-Life at pH 8: 88.325 days

Kb Half-Life at pH 7: 2.418 years

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

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 1.296 (BCF = 19.75 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.9734 days (HL = 0.1063 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.236 (BCF = 17.21)

Log BAF Arnot-Gobas method (upper trophic) = 1.236 (BAF = 17.21)

log Kow used: 2.47 (estimated)

Volatilization from Water:

Henry LC: 7.52E-011 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.363E+007 hours (5.678E+005 days)

Half-Life from Model Lake : 1.487E+008 hours (6.194E+006 days)

Removal In Wastewater Treatment:

Total removal: 3.01 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.91 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 0.0173 1.18 1000

Water 36.6 900 1000

Soil 63.3 1.8e+003 1000

Sediment 0.0873 8.1e+003 0

Persistence Time: 1.01e+003 hr

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