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CAS Num: 067845-30-1
SMILES : O=CC(C(C(=CC1C2C(C)C)C)C2)C1
CHEM : Bicyclo[2.2.2]oct-5-ene-2-carboxaldehyde, 6-methyl-8-(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) = 4.14
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 259.26 (Adapted Stein & Brown method)
Melting Pt (deg C): 30.74 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0147 (Modified Grain method)
VP (Pa, 25 deg C) : 1.96 (Modified Grain method)
Subcooled liquid VP: 0.0165 mm Hg (25 deg C, Mod-Grain method)
: 2.2 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 13.86
log Kow used: 4.14 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 43.873 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aldehydes (Mono)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.09E-004 atm-m3/mole (3.13E+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: 2.684E-004 atm-m3/mole (2.719E+001 Pa-m3/mole)
VP: 0.0147 mm Hg (source: MPBPVP)
WS: 13.9 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.14 (KowWin est)
Log Kaw used: -1.898 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.038
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9406
Biowin2 (Non-Linear Model) : 0.9994
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7965 (weeks )
Biowin4 (Primary Survey Model) : 3.7669 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5974
Biowin6 (MITI Non-Linear Model): 0.4158
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3983
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): 2.2 Pa (0.0165 mm Hg)
Log Koa (Koawin est ): 6.038
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.36E-006
Octanol/air (Koa) model: 2.68E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.93E-005
Mackay model : 0.000109
Octanol/air (Koa) model: 2.14E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 134.4627 E-12 cm3/molecule-sec
Half-Life = 0.080 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.955 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec
Half-Life = 0.027 Days (at 7E11 mol/cm3)
Half-Life = 38.378 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
7.92E-005 (Junge-Pankow, Mackay avg)
2.14E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 282.8 L/kg (MCI method)
Log Koc: 2.451 (MCI method)
Koc : 967.8 L/kg (Kow method)
Log Koc: 2.986 (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 = 2.401 (BCF = 251.5 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.0231 days (HL = 10.55 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.032 (BCF = 1077)
Log BAF Arnot-Gobas method (upper trophic) = 3.057 (BAF = 1140)
log Kow used: 4.14 (estimated)
Volatilization from Water:
Henry LC: 0.000309 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.043 hours
Half-Life from Model Lake : 160.4 hours (6.682 days)
Removal In Wastewater Treatment:
Total removal: 43.12 percent
Total biodegradation: 0.34 percent
Total sludge adsorption: 34.87 percent
Total to Air: 7.91 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0939 0.479 1000
Water 21.9 360 1000
Soil 77.7 720 1000
Sediment 0.272 3.24e+003 0
Persistence Time: 363 hr