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CAS Num: 065405-84-7
SMILES : O=CCCC(C1C(=CCCC1(C)C)C)C
CHEM : Cyclohexenebutanal, a,2,2,6-tetramethyl-
MOL FOR: C14 H24 O1
MOL WT : 208.35
------------------------------ 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) = 5.20
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 270.68 (Adapted Stein & Brown method)
Melting Pt (deg C): 43.04 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00626 (Modified Grain method)
VP (Pa, 25 deg C) : 0.834 (Modified Grain method)
Subcooled liquid VP: 0.00913 mm Hg (25 deg C, Mod-Grain method)
: 1.22 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.442
log Kow used: 5.20 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 19.494 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aldehydes (Mono)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.31E-004 atm-m3/mole (9.43E+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: 1.190E-003 atm-m3/mole (1.206E+002 Pa-m3/mole)
VP: 0.00626 mm Hg (source: MPBPVP)
WS: 1.44 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.20 (KowWin est)
Log Kaw used: -1.420 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.620
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7491
Biowin2 (Non-Linear Model) : 0.9960
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5490 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5903 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6792
Biowin6 (MITI Non-Linear Model): 0.7032
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0818
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): 1.22 Pa (0.00913 mm Hg)
Log Koa (Koawin est ): 6.620
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.46E-006
Octanol/air (Koa) model: 1.02E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 8.9E-005
Mackay model : 0.000197
Octanol/air (Koa) model: 8.19E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 122.0717 E-12 cm3/molecule-sec
Half-Life = 0.088 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.051 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):
0.000143 (Junge-Pankow, Mackay avg)
8.19E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 434.1 L/kg (MCI method)
Log Koc: 2.638 (MCI method)
Koc : 3733 L/kg (Kow method)
Log Koc: 3.572 (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 = 3.097 (BCF = 1249 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.6158 days (HL = 4.129 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.169 (BCF = 1475)
Log BAF Arnot-Gobas method (upper trophic) = 3.221 (BAF = 1662)
log Kow used: 5.20 (estimated)
Volatilization from Water:
Henry LC: 0.000931 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.381 hours
Half-Life from Model Lake : 147 hours (6.125 days)
Removal In Wastewater Treatment:
Total removal: 84.52 percent
Total biodegradation: 0.67 percent
Total sludge adsorption: 79.76 percent
Total to Air: 4.09 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0889 0.49 1000
Water 17.4 900 1000
Soil 82.1 1.8e+003 1000
Sediment 0.415 8.1e+003 0
Persistence Time: 529 hr