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CAS Number:

SMILES : CC(=CC1CC(OC1(=O))(C)C=C)C

CHEM :

MOL FOR: C11 H16 O2

MOL WT : 180.25

------------------------------ 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) = 2.65

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

Boiling Pt (deg C): 283.96 (Adapted Stein & Brown method)

Melting Pt (deg C): 25.92 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00447 (Modified Grain method)

VP (Pa, 25 deg C) : 0.596 (Modified Grain method)

Subcooled liquid VP: 0.00455 mm Hg (25 deg C, Mod-Grain method)

: 0.607 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 298.4

log Kow used: 2.65 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 128.12 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Esters

Vinyl/Allyl Esters

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

Bond Method : 5.77E-004 atm-m3/mole (5.85E+001 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: 3.553E-006 atm-m3/mole (3.600E-001 Pa-m3/mole)

VP: 0.00447 mm Hg (source: MPBPVP)

WS: 298 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.65 (KowWin est)

Log Kaw used: -1.627 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 4.277

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6520

Biowin2 (Non-Linear Model) : 0.9430

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7289 (weeks-months)

Biowin4 (Primary Survey Model) : 3.6632 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6454

Biowin6 (MITI Non-Linear Model): 0.6098

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.0603

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): 0.607 Pa (0.00455 mm Hg)

Log Koa (Koawin est ): 4.277

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

Mackay model : 4.95E-006

Octanol/air (Koa) model: 4.65E-009

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000179

Mackay model : 0.000395

Octanol/air (Koa) model: 3.72E-007

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 115.0171 E-12 cm3/molecule-sec

Half-Life = 0.093 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.116 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 43.174999 E-17 cm3/molecule-sec

Half-Life = 0.027 Days (at 7E11 mol/cm3)

Half-Life = 38.222 Min

Fraction sorbed to airborne particulates (phi):

0.000287 (Junge-Pankow, Mackay avg)

3.72E-007 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 258.8 L/kg (MCI method)

Log Koc: 2.413 (MCI method)

Koc : 211.5 L/kg (Kow method)

Log Koc: 2.325 (Kow method)

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

Rate constants can NOT be estimated for this structure!

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 1.417 (BCF = 26.11 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.0036 days (HL = 0.09917 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.323 (BCF = 21.02)

Log BAF Arnot-Gobas method (upper trophic) = 1.323 (BAF = 21.02)

log Kow used: 2.65 (estimated)

Volatilization from Water:

Henry LC: 0.000577 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2.732 hours

Half-Life from Model Lake : 142.4 hours (5.933 days)

Removal In Wastewater Treatment:

Total removal: 22.83 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 3.05 percent

Total to Air: 19.69 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0901 0.496 1000

Water 19 900 1000

Soil 80.6 1.8e+003 1000

Sediment 0.281 8.1e+003 0

Persistence Time: 522 hr

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