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CAS Number:

SMILES : CC(C)C2CC3C1(C)CCC(OC(=O)(C))C3OC2C1

CHEM :

MOL FOR: C16 H26 O3

MOL WT : 266.38

------------------------------ 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) = 3.24

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

Boiling Pt (deg C): 310.44 (Adapted Stein & Brown method)

Melting Pt (deg C): 81.33 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000325 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0433 (Modified Grain method)

Subcooled liquid VP: 0.00112 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 32.56

log Kow used: 3.24 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 14.729 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Esters

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

Bond Method : 6.64E-007 atm-m3/mole (6.72E-002 Pa-m3/mole)

Group Method: 1.54E-007 atm-m3/mole (1.56E-002 Pa-m3/mole)

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 3.499E-006 atm-m3/mole (3.545E-001 Pa-m3/mole)

VP: 0.000325 mm Hg (source: MPBPVP)

WS: 32.6 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.24 (KowWin est)

Log Kaw used: -4.566 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.806

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.2636

Biowin2 (Non-Linear Model) : 0.1362

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.5299 (weeks-months)

Biowin4 (Primary Survey Model) : 3.5292 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4246

Biowin6 (MITI Non-Linear Model): 0.1044

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.3505

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): 0.149 Pa (0.00112 mm Hg)

Log Koa (Koawin est ): 7.806

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

Mackay model : 2.01E-005

Octanol/air (Koa) model: 1.57E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000725

Mackay model : 0.0016

Octanol/air (Koa) model: 0.00125

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 56.3059 E-12 cm3/molecule-sec

Half-Life = 0.190 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.280 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.00116 (Junge-Pankow, Mackay avg)

0.00125 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1183 L/kg (MCI method)

Log Koc: 3.073 (MCI method)

Koc : 364 L/kg (Kow method)

Log Koc: 2.561 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 3.014E-002 L/mol-sec

Kb Half-Life at pH 8: 266.184 days

Kb Half-Life at pH 7: 7.288 years

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

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 1.807 (BCF = 64.09 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.4207 days (HL = 0.3795 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.930 (BCF = 85.04)

Log BAF Arnot-Gobas method (upper trophic) = 1.930 (BAF = 85.04)

log Kow used: 3.24 (estimated)

Volatilization from Water:

Henry LC: 6.64E-007 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1441 hours (60.03 days)

Half-Life from Model Lake : 1.585E+004 hours (660.6 days)

Removal In Wastewater Treatment:

Total removal: 8.37 percent

Total biodegradation: 0.15 percent

Total sludge adsorption: 8.19 percent

Total to Air: 0.04 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.189 4.56 1000

Water 18 900 1000

Soil 80.6 1.8e+003 1000

Sediment 1.19 8.1e+003 0

Persistence Time: 1.07e+003 hr

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