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CAS Num: 052474-60-9
SMILES : O=CC(CCC=C1CCC=C(C)C)(C1)C
CHEM : 3-Cyclohexene-1-carboxaldehyde, 1-methyl-3-(4-methyl-3-pentenyl)-
MOL FOR: C14 H22 O1
MOL WT : 206.33
------------------------------ 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) = 5.19
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 285.50 (Adapted Stein & Brown method)
Melting Pt (deg C): 47.47 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00262 (Modified Grain method)
VP (Pa, 25 deg C) : 0.349 (Modified Grain method)
Subcooled liquid VP: 0.0042 mm Hg (25 deg C, Mod-Grain method)
: 0.56 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.512
log Kow used: 5.19 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 40.175 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aldehydes (Mono)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.66E-004 atm-m3/mole (9.79E+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: 4.704E-004 atm-m3/mole (4.767E+001 Pa-m3/mole)
VP: 0.00262 mm Hg (source: MPBPVP)
WS: 1.51 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.19 (KowWin est)
Log Kaw used: -1.403 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.593
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7500
Biowin2 (Non-Linear Model) : 0.9961
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5534 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5933 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7489
Biowin6 (MITI Non-Linear Model): 0.8015
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0694
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): 0.56 Pa (0.0042 mm Hg)
Log Koa (Koawin est ): 6.593
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.36E-006
Octanol/air (Koa) model: 9.62E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000193
Mackay model : 0.000428
Octanol/air (Koa) model: 7.69E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 206.9318 E-12 cm3/molecule-sec
Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.620 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 86.000000 E-17 cm3/molecule-sec
Half-Life = 0.013 Days (at 7E11 mol/cm3)
Half-Life = 19.189 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.000311 (Junge-Pankow, Mackay avg)
7.69E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 471.1 L/kg (MCI method)
Log Koc: 2.673 (MCI method)
Koc : 3686 L/kg (Kow method)
Log Koc: 3.567 (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 = 3.089 (BCF = 1227 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.7460 days (HL = 5.571 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.278 (BCF = 1895)
Log BAF Arnot-Gobas method (upper trophic) = 3.361 (BAF = 2297)
log Kow used: 5.19 (estimated)
Volatilization from Water:
Henry LC: 0.000966 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.336 hours
Half-Life from Model Lake : 145.9 hours (6.08 days)
Removal In Wastewater Treatment:
Total removal: 84.38 percent
Total biodegradation: 0.66 percent
Total sludge adsorption: 79.42 percent
Total to Air: 4.30 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0453 0.254 1000
Water 17 900 1000
Soil 82.5 1.8e+003 1000
Sediment 0.439 8.1e+003 0
Persistence Time: 539 hr