This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Number: 89-94-1
SMILES : O=CC(C(CC=C1)C)C1
CHEM : 3-Cyclohexene-1-carboxaldehyde, 6-methyl-
MOL FOR: C8 H12 O1
MOL WT : 124.18
------------------------------ EPI SUMMARY (v4.11) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 2.31
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 181.93 (Adapted Stein & Brown method)
Melting Pt (deg C): -27.39 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.879 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 117 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1039
log Kow used: 2.31 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4790.5 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aldehydes (Mono)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.44E-004 atm-m3/mole (1.46E+001 Pa-m3/mole)
Group Method: 2.68E-005 atm-m3/mole (2.72E+000 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 1.382E-004 atm-m3/mole (1.401E+001 Pa-m3/mole)
VP: 0.879 mm Hg (source: MPBPVP)
WS: 1.04E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.31 (KowWin est)
Log Kaw used: -2.230 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.540
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9731
Biowin2 (Non-Linear Model) : 0.9998
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9471 (weeks )
Biowin4 (Primary Survey Model) : 3.8652 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8312
Biowin6 (MITI Non-Linear Model): 0.8781
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5709
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): 107 Pa (0.799 mm Hg)
Log Koa (Koawin est ): 4.540
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.82E-008
Octanol/air (Koa) model: 8.51E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.02E-006
Mackay model : 2.25E-006
Octanol/air (Koa) model: 6.81E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 93.6261 E-12 cm3/molecule-sec
Half-Life = 0.114 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.371 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):
1.63E-006 (Junge-Pankow, Mackay avg)
6.81E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 18.15 L/kg (MCI method)
Log Koc: 1.259 (MCI method)
Koc : 94.09 L/kg (Kow method)
Log Koc: 1.974 (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 v3.01):
Log BCF from regression-based method = 1.189 (BCF = 15.44 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2397 days (HL = 0.5758 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.302 (BCF = 20.02)
Log BAF Arnot-Gobas method (upper trophic) = 1.302 (BAF = 20.02)
log Kow used: 2.31 (estimated)
Volatilization from Water:
Henry LC: 2.68E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 25.48 hours (1.062 days)
Half-Life from Model Lake : 371.4 hours (15.48 days)
Removal In Wastewater Treatment:
Total removal: 4.07 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.53 percent
Total to Air: 1.44 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.154 0.916 1000
Water 36.9 360 1000
Soil 62.9 720 1000
Sediment 0.0955 3.24e+003 0
Persistence Time: 349 hr