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CAS Num: 039067-39-5

SMILES : O=CC(C(C=CC12)C1)C2CCC

CHEM : Bicyclo[2.2.1]hept-5-ene-2-carboxaldehyde, 3-propyl-

MOL FOR: C11 H16 O1

MOL WT : 164.25

------------------------------ 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) = 3.18

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

Boiling Pt (deg C): 234.51 (Adapted Stein & Brown method)

Melting Pt (deg C): 15.24 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0618 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 8.24 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 126.4

log Kow used: 3.18 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 100.36 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Aldehydes (Mono)

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

Bond Method : 1.49E-004 atm-m3/mole (1.51E+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: 1.057E-004 atm-m3/mole (1.071E+001 Pa-m3/mole)

VP: 0.0618 mm Hg (source: MPBPVP)

WS: 126 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.18 (KowWin est)

Log Kaw used: -2.215 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.395

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9540

Biowin2 (Non-Linear Model) : 0.9996

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8585 (weeks )

Biowin4 (Primary Survey Model) : 3.8074 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.8160

Biowin6 (MITI Non-Linear Model): 0.7653

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.8218

Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

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

Vapor pressure (liquid/subcooled): 7.83 Pa (0.0587 mm Hg)

Log Koa (Koawin est ): 5.395

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

Mackay model : 3.83E-007

Octanol/air (Koa) model: 6.1E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.38E-005

Mackay model : 3.07E-005

Octanol/air (Koa) model: 4.88E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 94.2165 E-12 cm3/molecule-sec

Half-Life = 0.114 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.362 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec

Half-Life = 0.057 Days (at 7E11 mol/cm3)

Half-Life = 1.375 Hrs

Fraction sorbed to airborne particulates (phi):

2.23E-005 (Junge-Pankow, Mackay avg)

4.88E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 112.7 L/kg (MCI method)

Log Koc: 2.052 (MCI method)

Koc : 285 L/kg (Kow method)

Log Koc: 2.455 (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 = 1.764 (BCF = 58.06 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.5505 days (HL = 3.552 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.161 (BCF = 145)

Log BAF Arnot-Gobas method (upper trophic) = 2.162 (BAF = 145.2)

log Kow used: 3.18 (estimated)

Volatilization from Water:

Henry LC: 0.000149 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 6.344 hours

Half-Life from Model Lake : 176.7 hours (7.361 days)

Removal In Wastewater Treatment:

Total removal: 13.74 percent

Total biodegradation: 0.13 percent

Total sludge adsorption: 7.14 percent

Total to Air: 6.47 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.174 0.914 1000

Water 25.7 360 1000

Soil 73.9 720 1000

Sediment 0.163 3.24e+003 0

Persistence Time: 357 hr

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