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CAS Number: 22567-38-0

SMILES : O=C(CCC(O1)(C(CCC(=C2)C)C2)C)C1(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) = 4.22

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

Boiling Pt (deg C): 316.82 (Adapted Stein & Brown method)

Melting Pt (deg C): 91.51 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000347 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0463 (Modified Grain method)

Subcooled liquid VP: 0.00152 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 6.967

log Kow used: 4.22 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 400.28 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Neutral Organics

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

Bond Method : 1.87E-005 atm-m3/mole (1.90E+000 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: 1.549E-005 atm-m3/mole (1.569E+000 Pa-m3/mole)

VP: 0.000347 mm Hg (source: MPBPVP)

WS: 6.97 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.22 (KowWin est)

Log Kaw used: -3.117 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.337

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : -0.0734

Biowin2 (Non-Linear Model) : 0.0005

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.2215 (months )

Biowin4 (Primary Survey Model) : 3.1679 (weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3823

Biowin6 (MITI Non-Linear Model): 0.1660

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -1.4339

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): 0.203 Pa (0.00152 mm Hg)

Log Koa (Koawin est ): 7.337

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

Mackay model : 1.48E-005

Octanol/air (Koa) model: 5.33E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000534

Mackay model : 0.00118

Octanol/air (Koa) model: 0.000426

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 116.1668 E-12 cm3/molecule-sec

Half-Life = 0.092 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.105 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):

0.000859 (Junge-Pankow, Mackay avg)

0.000426 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 482 L/kg (MCI method)

Log Koc: 2.683 (MCI method)

Koc : 2314 L/kg (Kow method)

Log Koc: 3.364 (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 = 2.453 (BCF = 283.7 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.0725 days (HL = 0.8462 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.472 (BCF = 296.7)

Log BAF Arnot-Gobas method (upper trophic) = 2.473 (BAF = 296.9)

log Kow used: 4.22 (estimated)

Volatilization from Water:

Henry LC: 1.87E-005 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 49.7 hours (2.071 days)

Half-Life from Model Lake : 671.1 hours (27.96 days)

Removal In Wastewater Treatment:

Total removal: 41.44 percent

Total biodegradation: 0.40 percent

Total sludge adsorption: 40.44 percent

Total to Air: 0.59 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0189 0.496 1000

Water 15 1.44e+003 1000

Soil 84.6 2.88e+003 1000

Sediment 0.442 1.3e+004 0

Persistence Time: 1.45e+003 hr

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