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CAS Num: 017699-05-7

SMILES : C(C(C(=C1)C)C2(C)CCC=C(C)C)C2C1

CHEM : BICYCLO[3.1.1]HEPT-2-ENE, 2,6-DIMETHYL-6-(4-METHYL-3-PENTENYL)-

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) = 6.57

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

Boiling Pt (deg C): 255.38 (Adapted Stein & Brown method)

Melting Pt (deg C): 33.68 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0277 (Modified Grain method)

VP (Pa, 25 deg C) : 3.69 (Modified Grain method)

Subcooled liquid VP: 0.0332 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 0.02985

log Kow used: 6.57 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.27926 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 8.15E-001 atm-m3/mole (8.26E+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: 2.495E-001 atm-m3/mole (2.528E+004 Pa-m3/mole)

VP: 0.0277 mm Hg (source: MPBPVP)

WS: 0.0299 mg/L (source: WSKOWWIN)

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

Log Kow used: 6.57 (KowWin est)

Log Kaw used: 1.523 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.047

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.4663

Biowin2 (Non-Linear Model) : 0.1657

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.5354 (weeks-months)

Biowin4 (Primary Survey Model) : 3.3995 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3490

Biowin6 (MITI Non-Linear Model): 0.1459

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.0726

Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):

LOG BioHC Half-Life (days) : 1.7099

BioHC Half-Life (days) : 51.2785

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

Vapor pressure (liquid/subcooled): 4.43 Pa (0.0332 mm Hg)

Log Koa (Koawin est ): 5.047

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

Mackay model : 6.78E-007

Octanol/air (Koa) model: 2.74E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 2.45E-005

Mackay model : 5.42E-005

Octanol/air (Koa) model: 2.19E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 180.3143 E-12 cm3/molecule-sec

Half-Life = 0.059 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.712 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 86.000000 E-17 cm3/molecule-sec

Half-Life = 0.013 Days (at 7E11 mol/cm3)

Half-Life = 19.189 Min

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

3.93E-005 (Junge-Pankow, Mackay avg)

2.19E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1.856E+004 L/kg (MCI method)

Log Koc: 4.268 (MCI method)

Koc : 5.032E+005 L/kg (Kow method)

Log Koc: 5.702 (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 = 3.999 (BCF = 9972 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 1.7501 days (HL = 56.25 days)

Log BCF Arnot-Gobas method (upper trophic) = 3.885 (BCF = 7680)

Log BAF Arnot-Gobas method (upper trophic) = 5.987 (BAF = 9.696e+005)

log Kow used: 6.57 (estimated)

Volatilization from Water:

Henry LC: 0.815 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.46 hours

Half-Life from Model Lake : 135.8 hours (5.658 days)

Removal In Wastewater Treatment (recommended maximum 95%):

Total removal: 98.71 percent

Total biodegradation: 0.29 percent

Total sludge adsorption: 66.12 percent

Total to Air: 32.30 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.151 0.261 1000

Water 41.4 900 1000

Soil 21 1.8e+003 1000

Sediment 37.5 8.1e+003 0

Persistence Time: 205 hr

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