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CAS Number:

SMILES : CC(C)C1CCC(C)=CC1CC(C)(O)C=C

CHEM :

MOL FOR: C15 H26 O1

MOL WT : 222.37

------------------------------ 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) = 5.50

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

Boiling Pt (deg C): 284.65 (Adapted Stein & Brown method)

Melting Pt (deg C): 50.55 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000209 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0279 (Modified Grain method)

Subcooled liquid VP: 0.000359 mm Hg (25 deg C, Mod-Grain method)

: 0.0479 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 2.157

log Kow used: 5.50 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 9.5097 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Vinyl/Allyl Alcohols

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

Bond Method : 4.85E-005 atm-m3/mole (4.91E+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: 2.835E-005 atm-m3/mole (2.873E+000 Pa-m3/mole)

VP: 0.000209 mm Hg (source: MPBPVP)

WS: 2.16 mg/L (source: WSKOWWIN)

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

Log Kow used: 5.50 (KowWin est)

Log Kaw used: -2.703 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.203

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.4577

Biowin2 (Non-Linear Model) : 0.1333

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.4956 (weeks-months)

Biowin4 (Primary Survey Model) : 3.3735 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.2077

Biowin6 (MITI Non-Linear Model): 0.0596

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.4115

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): 0.0479 Pa (0.000359 mm Hg)

Log Koa (Koawin est ): 8.203

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

Mackay model : 6.27E-005

Octanol/air (Koa) model: 3.92E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00226

Mackay model : 0.00499

Octanol/air (Koa) model: 0.00312

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 130.1861 E-12 cm3/molecule-sec

Half-Life = 0.082 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.986 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 43.174999 E-17 cm3/molecule-sec

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

Half-Life = 38.222 Min

Fraction sorbed to airborne particulates (phi):

0.00362 (Junge-Pankow, Mackay avg)

0.00312 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1305 L/kg (MCI method)

Log Koc: 3.116 (MCI method)

Koc : 3596 L/kg (Kow method)

Log Koc: 3.556 (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 = 3.298 (BCF = 1988 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.7123 days (HL = 5.156 days)

Log BCF Arnot-Gobas method (upper trophic) = 3.261 (BCF = 1825)

Log BAF Arnot-Gobas method (upper trophic) = 3.402 (BAF = 2523)

log Kow used: 5.50 (estimated)

Volatilization from Water:

Henry LC: 4.85E-005 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 19.52 hours

Half-Life from Model Lake : 338 hours (14.08 days)

Removal In Wastewater Treatment:

Total removal: 88.32 percent

Total biodegradation: 0.74 percent

Total sludge adsorption: 87.42 percent

Total to Air: 0.16 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0278 0.481 1000

Water 15.6 900 1000

Soil 83.3 1.8e+003 1000

Sediment 1.12 8.1e+003 0

Persistence Time: 999 hr

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