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CAS Num: 000432-25-7
SMILES : O=CC(=C(CCC1)C)C1(C)C
CHEM : 1-Cyclohexene-1-carboxaldehyde, 2,6,6-trimethyl-
MOL FOR: C10 H16 O1
MOL WT : 152.24
------------------------------ 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) = 3.44
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 213.73 (Adapted Stein & Brown method)
Melting Pt (deg C): 19.76 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.181 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 24.1 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 86.14
log Kow used: 3.44 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1884.3 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Aldehydes
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.89E-004 atm-m3/mole (1.91E+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: 4.209E-004 atm-m3/mole (4.265E+001 Pa-m3/mole)
VP: 0.181 mm Hg (source: MPBPVP)
WS: 86.1 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.44 (KowWin est)
Log Kaw used: -2.112 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.552
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7758
Biowin2 (Non-Linear Model) : 0.9982
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6729 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6713 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7987
Biowin6 (MITI Non-Linear Model): 0.8851
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0257
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): 22.3 Pa (0.167 mm Hg)
Log Koa (Koawin est ): 5.552
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.35E-007
Octanol/air (Koa) model: 8.75E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.87E-006
Mackay model : 1.08E-005
Octanol/air (Koa) model: 7E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 58.7235 E-12 cm3/molecule-sec
Half-Life = 0.182 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.186 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.183000 E-17 cm3/molecule-sec
Half-Life = 0.969 Days (at 7E11 mol/cm3)
Half-Life = 23.249 Hrs
Fraction sorbed to airborne particulates (phi):
7.82E-006 (Junge-Pankow, Mackay avg)
7E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 43.8 L/kg (MCI method)
Log Koc: 1.642 (MCI method)
Koc : 396.8 L/kg (Kow method)
Log Koc: 2.599 (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 = 1.935 (BCF = 86.02 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.1009 days (HL = 1.262 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.272 (BCF = 187)
Log BAF Arnot-Gobas method (upper trophic) = 2.272 (BAF = 187.1)
log Kow used: 3.44 (estimated)
Volatilization from Water:
Henry LC: 0.000189 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.081 hours
Half-Life from Model Lake : 158.9 hours (6.62 days)
Removal In Wastewater Treatment:
Total removal: 18.78 percent
Total biodegradation: 0.16 percent
Total sludge adsorption: 11.10 percent
Total to Air: 7.52 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.777 3.68 1000
Water 32 900 1000
Soil 67.1 1.8e+003 1000
Sediment 0.128 8.1e+003 0
Persistence Time: 423 hr