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CAS Number: 36861-47-9

SMILES : O=C(C(C(C1(C)C)CC2)=Cc(ccc(c3)C)c3)C12C


MOL FOR: C18 H22 O1

MOL WT : 254.38

------------------------------ EPI SUMMARY (v4.00) --------------------------

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 v1.67 estimate) = 5.92

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

Boiling Pt (deg C): 349.42 (Adapted Stein & Brown method)

Melting Pt (deg C): 121.00 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.52E-005 (Modified Grain method)

VP (Pa, 25 deg C) : 0.00202 (Modified Grain method)

Subcooled liquid VP: 0.000136 mm Hg (25 deg C, Mod-Grain method)

: 0.0182 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 0.1966

log Kow used: 5.92 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.096048 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Vinyl/Allyl Ketones

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

Bond Method : 2.15E-006 atm-m3/mole (2.18E-001 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: 2.588E-005 atm-m3/mole (2.622E+000 Pa-m3/mole)

VP: 1.52E-005 mm Hg (source: MPBPVP)

WS: 0.197 mg/L (source: WSKOWWIN)

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

Log Kow used: 5.92 (KowWin est)

Log Kaw used: -4.056 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 9.976

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.3201

Biowin2 (Non-Linear Model) : 0.0193

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.1155 (months )

Biowin4 (Primary Survey Model) : 3.0831 (weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3420

Biowin6 (MITI Non-Linear Model): 0.1226

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -1.4906

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): 0.0181 Pa (0.000136 mm Hg)

Log Koa (Koawin est ): 9.976

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

Mackay model : 0.000165

Octanol/air (Koa) model: 0.00232

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00594

Mackay model : 0.0131

Octanol/air (Koa) model: 0.157

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 88.9706 E-12 cm3/molecule-sec

Half-Life = 0.120 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.443 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec

Half-Life = 0.084 Days (at 7E11 mol/cm3)

Half-Life = 2.015 Hrs

Fraction sorbed to airborne particulates (phi):

0.0095 (Junge-Pankow, Mackay avg)

0.157 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1.229E+004 L/kg (MCI method)

Log Koc: 4.089 (MCI method)

Koc : 2.484E+004 L/kg (Kow method)

Log Koc: 4.395 (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 v3.00):

Log BCF from regression-based method = 3.573 (BCF = 3744 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 1.2689 days (HL = 18.58 days)

Log BCF Arnot-Gobas method (upper trophic) = 3.705 (BCF = 5071)

Log BAF Arnot-Gobas method (upper trophic) = 4.666 (BAF = 4.637e+004)

log Kow used: 5.92 (estimated)

Volatilization from Water:

Henry LC: 2.15E-006 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 436 hours (18.16 days)

Half-Life from Model Lake : 4890 hours (203.7 days)

Removal In Wastewater Treatment:

Total removal: 91.78 percent

Total biodegradation: 0.77 percent

Total sludge adsorption: 91.01 percent

Total to Air: 0.00 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0317 1.19 1000

Water 11.9 1.44e+003 1000

Soil 77.3 2.88e+003 1000

Sediment 10.8 1.3e+004 0

Persistence Time: 1.79e+003 hr

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