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CAS Num: 000514-51-2

SMILES : C(=C(C(C(C1C2)(C)C)(C2)C)CC3)(C3C)C1

CHEM : 4,7-Methanoazulene, 1,2,3,4,5,6,7,8-octahydro-1,4,9,9-tetramethyl-,

1S-(1.alpha.,4.alpha.,7.alpha.) -

MOL FOR: C15 H24

MOL WT : 204.36

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

Physical Property Inputs:

Water Solubility (mg/L): ------

Vapor Pressure (mm Hg) : ------

Henry LC (atm-m3/mole) : ------

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Melting Point (deg C) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.67 estimate) = 5.87

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

Boiling Pt (deg C): 248.65 (Adapted Stein & Brown method)

Melting Pt (deg C): 54.95 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0244 (Modified Grain method)

VP (Pa, 25 deg C) : 3.25 (Modified Grain method)

Subcooled liquid VP: 0.0461 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 0.1165

log Kow used: 5.87 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.067137 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 2.30E-001 atm-m3/mole (2.33E+004 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: 5.632E-002 atm-m3/mole (5.706E+003 Pa-m3/mole)

VP: 0.0244 mm Hg (source: MPBPVP)

WS: 0.117 mg/L (source: WSKOWWIN)

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

Log Kow used: 5.87 (KowWin est)

Log Kaw used: 0.973 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 4.897

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.2824

Biowin2 (Non-Linear Model) : 0.0342

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.3233 (weeks-months)

Biowin4 (Primary Survey Model) : 3.2460 (weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3646

Biowin6 (MITI Non-Linear Model): 0.1716

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.6718

Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):

LOG BioHC Half-Life (days) : 3.9017

BioHC Half-Life (days) : 7974.2808

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 6.15 Pa (0.0461 mm Hg)

Log Koa (Koawin est ): 4.897

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

Mackay model : 4.88E-007

Octanol/air (Koa) model: 1.94E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.76E-005

Mackay model : 3.9E-005

Octanol/air (Koa) model: 1.55E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 119.1039 E-12 cm3/molecule-sec

Half-Life = 0.090 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.078 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 48.059372 E-17 cm3/molecule-sec

Half-Life = 0.024 Days (at 7E11 mol/cm3)

Half-Life = 34.337 Min

Fraction sorbed to airborne particulates (phi):

2.83E-005 (Junge-Pankow, Mackay avg)

1.55E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1.703E+004 L/kg (MCI method)

Log Koc: 4.231 (MCI method)

Koc : 1.242E+005 L/kg (Kow method)

Log Koc: 5.094 (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 = 3.542 (BCF = 3481 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 1.2815 days (HL = 19.12 days)

Log BCF Arnot-Gobas method (upper trophic) = 3.718 (BCF = 5221)

Log BAF Arnot-Gobas method (upper trophic) = 4.653 (BAF = 4.5e+004)

log Kow used: 5.87 (estimated)

Volatilization from Water:

Henry LC: 0.23 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.462 hours

Half-Life from Model Lake : 135.8 hours (5.659 days)

Removal In Wastewater Treatment (recommended maximum 95%):

Total removal: 98.67 percent

Total biodegradation: 0.26 percent

Total sludge adsorption: 63.05 percent

Total to Air: 35.36 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.187 0.452 1000

Water 28.3 900 1000

Soil 44.7 1.8e+003 1000

Sediment 26.8 8.1e+003 0

Persistence Time: 279 hr

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