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CAS Number:

SMILES : CC(C)CC(=O)OC2C1C(C)=CCC2C1(C)C

CHEM :

MOL FOR: C15 H24 O2

MOL WT : 236.36

------------------------------ 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) = 5.14

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

Boiling Pt (deg C): 277.44 (Adapted Stein & Brown method)

Melting Pt (deg C): 61.19 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00295 (Modified Grain method)

VP (Pa, 25 deg C) : 0.393 (Modified Grain method)

Subcooled liquid VP: 0.00641 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 1.157

log Kow used: 5.14 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 2.0123 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Esters

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

Bond Method : 1.06E-003 atm-m3/mole (1.07E+002 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: 7.930E-004 atm-m3/mole (8.035E+001 Pa-m3/mole)

VP: 0.00295 mm Hg (source: MPBPVP)

WS: 1.16 mg/L (source: WSKOWWIN)

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

Log Kow used: 5.14 (KowWin est)

Log Kaw used: -1.363 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.503

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6253

Biowin2 (Non-Linear Model) : 0.8817

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6049 (weeks-months)

Biowin4 (Primary Survey Model) : 3.5823 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4844

Biowin6 (MITI Non-Linear Model): 0.2407

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.0608

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): 0.855 Pa (0.00641 mm Hg)

Log Koa (Koawin est ): 6.503

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

Mackay model : 3.51E-006

Octanol/air (Koa) model: 7.82E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000127

Mackay model : 0.000281

Octanol/air (Koa) model: 6.25E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 94.7438 E-12 cm3/molecule-sec

Half-Life = 0.113 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.355 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec

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

Half-Life = 38.378 Min

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.000204 (Junge-Pankow, Mackay avg)

6.25E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 2443 L/kg (MCI method)

Log Koc: 3.388 (MCI method)

Koc : 5042 L/kg (Kow method)

Log Koc: 3.703 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 1.746E-002 L/mol-sec

Kb Half-Life at pH 8: 1.258 years

Kb Half-Life at pH 7: 12.577 years

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

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 3.055 (BCF = 1136 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.3153 days (HL = 2.067 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.898 (BCF = 790.5)

Log BAF Arnot-Gobas method (upper trophic) = 2.911 (BAF = 814)

log Kow used: 5.14 (estimated)

Volatilization from Water:

Henry LC: 0.00106 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2.418 hours

Half-Life from Model Lake : 155.3 hours (6.47 days)

Removal In Wastewater Treatment:

Total removal: 83.55 percent

Total biodegradation: 0.65 percent

Total sludge adsorption: 77.79 percent

Total to Air: 5.11 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.051 0.517 1000

Water 10.8 900 1000

Soil 87.7 1.8e+003 1000

Sediment 1.49 8.1e+003 0

Persistence Time: 821 hr

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