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CAS Number: 188199-50-0

SMILES : O1C(OCCC13C2(C(C(CC2)C3)(C)C)C)C(C)C

CHEM :

MOL FOR: C16 H28 O2

MOL WT : 252.40

------------------------------ EPI SUMMARY (v4.10) --------------------------

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) = 4.96

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

Boiling Pt (deg C): 285.91 (Adapted Stein & Brown method)

Melting Pt (deg C): 75.35 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00243 (Modified Grain method)

VP (Pa, 25 deg C) : 0.324 (Modified Grain method)

Subcooled liquid VP: 0.00728 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 1.343

log Kow used: 4.96 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 7.5296 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 1.72E-004 atm-m3/mole (1.75E+001 Pa-m3/mole)

Group Method: 1.07E-005 atm-m3/mole (1.08E+000 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: 6.009E-004 atm-m3/mole (6.089E+001 Pa-m3/mole)

VP: 0.00243 mm Hg (source: MPBPVP)

WS: 1.34 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.96 (KowWin est)

Log Kaw used: -2.153 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.113

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : -0.6191

Biowin2 (Non-Linear Model) : 0.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 1.9877 (months )

Biowin4 (Primary Survey Model) : 3.0038 (weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.2419

Biowin6 (MITI Non-Linear Model): 0.0543

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -1.7660

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): 0.971 Pa (0.00728 mm Hg)

Log Koa (Koawin est ): 7.113

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

Mackay model : 3.09E-006

Octanol/air (Koa) model: 3.18E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000112

Mackay model : 0.000247

Octanol/air (Koa) model: 0.000255

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 36.2661 E-12 cm3/molecule-sec

Half-Life = 0.295 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 3.539 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.000179 (Junge-Pankow, Mackay avg)

0.000255 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1570 L/kg (MCI method)

Log Koc: 3.196 (MCI method)

Koc : 3072 L/kg (Kow method)

Log Koc: 3.487 (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 = 2.937 (BCF = 865.3 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.5856 days (HL = 3.851 days)

Log BCF Arnot-Gobas method (upper trophic) = 3.122 (BCF = 1324)

Log BAF Arnot-Gobas method (upper trophic) = 3.149 (BAF = 1409)

log Kow used: 4.96 (estimated)

Volatilization from Water:

Henry LC: 0.000172 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 7.029 hours

Half-Life from Model Lake : 209.9 hours (8.746 days)

Removal In Wastewater Treatment:

Total removal: 77.06 percent

Total biodegradation: 0.65 percent

Total sludge adsorption: 74.86 percent

Total to Air: 1.55 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.328 7.08 1000

Water 9.71 1.44e+003 1000

Soil 88.9 2.88e+003 1000

Sediment 1.03 1.3e+004 0

Persistence Time: 1.4e+003 hr

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