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CAS Number:

SMILES : CC1=CCC2C3(C)CCCC(C)(C)C3CCC2O1

CHEM :

MOL FOR: C17 H28 O1

MOL WT : 248.41

------------------------------ 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) = 5.13

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

Boiling Pt (deg C): 302.29 (Adapted Stein & Brown method)

Melting Pt (deg C): 83.09 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000888 (Modified Grain method)

VP (Pa, 25 deg C) : 0.118 (Modified Grain method)

Subcooled liquid VP: 0.00319 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 1.011

log Kow used: 5.13 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1.5115 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Vinyl/Allyl Ethers

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

Bond Method : 3.62E-002 atm-m3/mole (3.66E+003 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: 2.871E-004 atm-m3/mole (2.909E+001 Pa-m3/mole)

VP: 0.000888 mm Hg (source: MPBPVP)

WS: 1.01 mg/L (source: WSKOWWIN)

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

Log Kow used: 5.13 (KowWin est)

Log Kaw used: 0.170 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 4.960

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : -0.0859

Biowin2 (Non-Linear Model) : 0.0006

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.2173 (months )

Biowin4 (Primary Survey Model) : 3.1727 (weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.2733

Biowin6 (MITI Non-Linear Model): 0.0564

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -1.0832

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): 0.425 Pa (0.00319 mm Hg)

Log Koa (Koawin est ): 4.960

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

Mackay model : 7.05E-006

Octanol/air (Koa) model: 2.24E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000255

Mackay model : 0.000564

Octanol/air (Koa) model: 1.79E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 146.9457 E-12 cm3/molecule-sec

Half-Life = 0.073 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.873 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 36.968750 E-17 cm3/molecule-sec

Half-Life = 0.031 Days (at 7E11 mol/cm3)

Half-Life = 44.639 Min

Fraction sorbed to airborne particulates (phi):

0.000409 (Junge-Pankow, Mackay avg)

1.79E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1.332E+004 L/kg (MCI method)

Log Koc: 4.124 (MCI method)

Koc : 4700 L/kg (Kow method)

Log Koc: 3.672 (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 = 3.049 (BCF = 1120 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 1.1236 days (HL = 13.29 days)

Log BCF Arnot-Gobas method (upper trophic) = 3.546 (BCF = 3517)

Log BAF Arnot-Gobas method (upper trophic) = 3.803 (BAF = 6349)

log Kow used: 5.13 (estimated)

Volatilization from Water:

Henry LC: 0.0362 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.634 hours

Half-Life from Model Lake : 150 hours (6.249 days)

Removal In Wastewater Treatment (recommended maximum 95%):

Total removal: 96.00 percent

Total biodegradation: 0.27 percent

Total sludge adsorption: 56.97 percent

Total to Air: 38.77 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0876 0.522 1000

Water 13 1.44e+003 1000

Soil 73.7 2.88e+003 1000

Sediment 13.2 1.3e+004 0

Persistence Time: 644 hr

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