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CAS Number: 79491-58-0

SMILES : O=C2C(=Cc1c(c(c(cc1)C)CCCC(=C)C)C2(=O))C(C)C

CHEM :

MOL FOR: C20 H24 O2

MOL WT : 296.41

------------------------------ 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) = 7.04

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

Boiling Pt (deg C): 410.30 (Adapted Stein & Brown method)

Melting Pt (deg C): 155.34 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 2.17E-007 (Modified Grain method)

VP (Pa, 25 deg C) : 2.9E-005 (Modified Grain method)

Subcooled liquid VP: 4.67E-006 mm Hg (25 deg C, Mod-Grain method)

: 0.000622 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.01262

log Kow used: 7.04 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.0093204 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 5.11E-008 atm-m3/mole (5.17E-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: 6.706E-006 atm-m3/mole (6.795E-001 Pa-m3/mole)

VP: 2.17E-007 mm Hg (source: MPBPVP)

WS: 0.0126 mg/L (source: WSKOWWIN)

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

Log Kow used: 7.04 (KowWin est)

Log Kaw used: -5.680 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 12.720

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7158

Biowin2 (Non-Linear Model) : 0.4885

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.3944 (weeks-months)

Biowin4 (Primary Survey Model) : 3.2830 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : -0.0995

Biowin6 (MITI Non-Linear Model): 0.0090

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.4215

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): 0.000623 Pa (4.67E-006 mm Hg)

Log Koa (Koawin est ): 12.720

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

Mackay model : 0.00482

Octanol/air (Koa) model: 1.29

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.148

Mackay model : 0.278

Octanol/air (Koa) model: 0.99

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 93.1625 E-12 cm3/molecule-sec

Half-Life = 0.115 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.378 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 14.849999 E-17 cm3/molecule-sec

Half-Life = 0.077 Days (at 7E11 mol/cm3)

Half-Life = 1.852 Hrs

Fraction sorbed to airborne particulates (phi):

0.213 (Junge-Pankow, Mackay avg)

0.99 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 592.2 L/kg (MCI method)

Log Koc: 2.773 (MCI method)

Koc : 2.294E+004 L/kg (Kow method)

Log Koc: 4.361 (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 = 4.106 (BCF = 1.277e+004 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 1.2893 days (HL = 19.47 days)

Log BCF Arnot-Gobas method (upper trophic) = 3.312 (BCF = 2050)

Log BAF Arnot-Gobas method (upper trophic) = 5.277 (BAF = 1.891e+005)

log Kow used: 7.04 (estimated)

Volatilization from Water:

Henry LC: 5.11E-008 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.973E+004 hours (822 days)

Half-Life from Model Lake : 2.154E+005 hours (8973 days)

Removal In Wastewater Treatment:

Total removal: 93.86 percent

Total biodegradation: 0.78 percent

Total sludge adsorption: 93.08 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 0.0455 1.11 1000

Water 18.4 900 1000

Soil 81.2 1.8e+003 1000

Sediment 0.388 8.1e+003 0

Persistence Time: 1.08e+003 hr

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