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CAS Num: 000087-44-5

SMILES : C(=CCCC(C(C(C1(C)C)C2)C1)=C)(C2)C

CHEM : Bicyclo 7.2.0 undec-4-ene, 4,11,11-trimethyl-8-methylene-, 1R-(1R*,4

E,9S*) -

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) = 6.30

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

Boiling Pt (deg C): 256.80 (Adapted Stein & Brown method)

Melting Pt (deg C): 43.42 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0312 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 4.16 (Mean VP of Antoine & Grain methods)

MP (exp database): < 25 deg C

BP (exp database): 130 @ 19 mm Hg deg C

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

Water Solubility at 25 deg C (mg/L): 0.05011

log Kow used: 6.30 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.54268 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 6.90E-001 atm-m3/mole (7.00E+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: 1.674E-001 atm-m3/mole (1.696E+004 Pa-m3/mole)

VP: 0.0312 mm Hg (source: MPBPVP)

WS: 0.0501 mg/L (source: WSKOWWIN)

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

Log Kow used: 6.30 (KowWin est)

Log Kaw used: 1.450 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 4.850

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) : 0.3151

Biowin6 (MITI Non-Linear Model): 0.1293

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.4786

Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):

LOG BioHC Half-Life (days) : 1.9337

BioHC Half-Life (days) : 85.8390

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

Vapor pressure (liquid/subcooled): 4.12 Pa (0.0309 mm Hg)

Log Koa (Koawin est ): 4.850

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

Mackay model : 7.28E-007

Octanol/air (Koa) model: 1.74E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 2.63E-005

Mackay model : 5.82E-005

Octanol/air (Koa) model: 1.39E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 145.8584 E-12 cm3/molecule-sec

Half-Life = 0.073 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.880 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 44.200001 E-17 cm3/molecule-sec

Half-Life = 0.026 Days (at 7E11 mol/cm3)

Half-Life = 37.336 Min

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

4.23E-005 (Junge-Pankow, Mackay avg)

1.39E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1.784E+004 L/kg (MCI method)

Log Koc: 4.251 (MCI method)

Koc : 2.933E+005 L/kg (Kow method)

Log Koc: 5.467 (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 = 3.825 (BCF = 6682 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 1.7633 days (HL = 57.98 days)

Log BCF Arnot-Gobas method (upper trophic) = 3.972 (BCF = 9376)

Log BAF Arnot-Gobas method (upper trophic) = 5.841 (BAF = 6.936e+005)

log Kow used: 6.30 (estimated)

Volatilization from Water:

Henry LC: 0.69 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: 99.05 percent

Total biodegradation: 0.26 percent

Total sludge adsorption: 63.71 percent

Total to Air: 35.08 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0135 0.0233 1000

Water 39.5 900 1000

Soil 23.5 1.8e+003 1000

Sediment 37 8.1e+003 0

Persistence Time: 207 hr

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