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CAS Num: 067920-94-9
SMILES : O=CC(C(C=CC1(C2)C)(C2)C(C)C)C1
CHEM : Bicyclo[2.2.2]oct-5-ene-2-carboxaldehyde, 4-methyl-1-(1-methylethyl)-
MOL FOR: C13 H20 O1
MOL WT : 192.30
------------------------------ 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) = 4.09
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 247.49 (Adapted Stein & Brown method)
Melting Pt (deg C): 47.06 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.019 (Modified Grain method)
VP (Pa, 25 deg C) : 2.54 (Modified Grain method)
Subcooled liquid VP: 0.0303 mm Hg (25 deg C, Mod-Grain method)
: 4.03 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 15.54
log Kow used: 4.09 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 55.236 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aldehydes (Mono)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.62E-004 atm-m3/mole (2.65E+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: 3.094E-004 atm-m3/mole (3.135E+001 Pa-m3/mole)
VP: 0.019 mm Hg (source: MPBPVP)
WS: 15.5 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.09 (KowWin est)
Log Kaw used: -1.970 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.060
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5728
Biowin2 (Non-Linear Model) : 0.9822
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3723 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4600 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7212
Biowin6 (MITI Non-Linear Model): 0.7524
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5820
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): 4.04 Pa (0.0303 mm Hg)
Log Koa (Koawin est ): 6.060
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.43E-007
Octanol/air (Koa) model: 2.82E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.68E-005
Mackay model : 5.94E-005
Octanol/air (Koa) model: 2.25E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 89.5557 E-12 cm3/molecule-sec
Half-Life = 0.119 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.433 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec
Half-Life = 6.549 Days (at 7E11 mol/cm3)
Fraction sorbed to airborne particulates (phi):
4.31E-005 (Junge-Pankow, Mackay avg)
2.25E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 248.8 L/kg (MCI method)
Log Koc: 2.396 (MCI method)
Koc : 908.1 L/kg (Kow method)
Log Koc: 2.958 (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 = 2.362 (BCF = 230.3 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.5658 days (HL = 3.679 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.841 (BCF = 693.7)
Log BAF Arnot-Gobas method (upper trophic) = 2.845 (BAF = 699.3)
log Kow used: 4.09 (estimated)
Volatilization from Water:
Henry LC: 0.000262 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.514 hours
Half-Life from Model Lake : 165.5 hours (6.897 days)
Removal In Wastewater Treatment:
Total removal: 40.18 percent
Total biodegradation: 0.33 percent
Total sludge adsorption: 32.64 percent
Total to Air: 7.21 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.337 2.81 1000
Water 17.3 900 1000
Soil 82.2 1.8e+003 1000
Sediment 0.246 8.1e+003 0
Persistence Time: 673 hr