SMILES : CC1=C2CC(C(C1)C(C2)C(C)C)C=O
CHEM : 3-methyl-7-propan-2-ylbicyclo[2.2.2]oct-3-ene-6-carbaldehyde
MOL FOR: C13 H20 O1
MOL WT : 192.30
------------------------------ EPI SUMMARY (v3.20) --------------------------
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) = 4.27
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 262.71 (Adapted Stein & Brown method)
Melting Pt (deg C): 40.12 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0101 (Modified Grain method)
Subcooled liquid VP: 0.0138 mm Hg (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 10.74
log Kow used: 4.27 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 69.165 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Aldehydes
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 3.65E-004 atm-m3/mole
Group Method: 3.30E-005 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 2.379E-004 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.27 (KowWin est)
Log Kaw used: -1.826 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.096
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) : 0.5985
Biowin6 (MITI Non-Linear Model): 0.4994
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3124
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): 1.84 Pa (0.0138 mm Hg)
Log Koa (Koawin est ): 6.096
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.63E-006
Octanol/air (Koa) model: 3.06E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.89E-005
Mackay model : 0.00013
Octanol/air (Koa) model: 2.45E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 156.8149 E-12 cm3/molecule-sec
Half-Life = 0.068 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.818 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 120.000000 E-17 cm3/molecule-sec
Half-Life = 0.010 Days (at 7E11 mol/cm3)
Half-Life = 13.752 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi): 9.47E-005 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 889
Log Koc: 2.949
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 2.590 (BCF = 389)
log Kow used: 4.27 (estimated)
Volatilization from Water:
Henry LC: 3.3E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 40.96 hours (1.707 days)
Half-Life from Model Lake : 400.1 hours (16.67 days)
Removal In Wastewater Treatment:
Total removal: 44.37 percent
Total biodegradation: 0.42 percent
Total sludge adsorption: 42.98 percent
Total to Air: 0.97 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0223 0.201 1000
Water 21.7 360 1000
Soil 73.3 720 1000
Sediment 4.98 3.24e+003 0
Persistence Time: 471 hr