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CAS Num: 000532-87-6
SMILES : C(=CCC(C(=C)CCC=C(C)C)C1)(C1)CCC=C(C)C
CHEM : Cyclohexene, 4-(5-methyl-1-methylene-4-hexenyl)-1-(4-methyl-3-penteny
l)-
MOL FOR: C20 H32
MOL WT : 272.48
------------------------------ 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) = 9.42
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 336.61 (Adapted Stein & Brown method)
Melting Pt (deg C): 21.20 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000551 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0734 (Modified Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 4.626e-005
log Kow used: 9.42 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0050034 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.96E+000 atm-m3/mole (7.05E+005 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: 4.270E+000 atm-m3/mole (4.327E+005 Pa-m3/mole)
VP: 0.000551 mm Hg (source: MPBPVP)
WS: 4.63E-005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 9.42 (KowWin est)
Log Kaw used: 2.454 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.966
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6178
Biowin2 (Non-Linear Model) : 0.2972
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5970 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4546 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2034
Biowin6 (MITI Non-Linear Model): 0.0561
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0665
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.6282
BioHC Half-Life (days) : 4.2480
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.0735 Pa (0.000551 mm Hg)
Log Koa (Koawin est ): 6.966
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.08E-005
Octanol/air (Koa) model: 2.27E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00147
Mackay model : 0.00326
Octanol/air (Koa) model: 0.000182
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 323.8850 E-12 cm3/molecule-sec
Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 23.777 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 130.199997 E-17 cm3/molecule-sec
Half-Life = 0.009 Days (at 7E11 mol/cm3)
Half-Life = 12.675 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.00236 (Junge-Pankow, Mackay avg)
0.000182 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3.507E+005 L/kg (MCI method)
Log Koc: 5.545 (MCI method)
Koc : 1.497E+008 L/kg (Kow method)
Log Koc: 8.175 (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 = 2.938 (BCF = 866.5 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 2.5324 days (HL = 340.7 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.145 (BCF = 139.5)
Log BAF Arnot-Gobas method (upper trophic) = 5.728 (BAF = 5.343e+005)
log Kow used: 9.42 (estimated)
Volatilization from Water:
Henry LC: 6.96 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.685 hours
Half-Life from Model Lake : 156.8 hours (6.533 days)
Removal In Wastewater Treatment:
Total removal: 94.31 percent
Total biodegradation: 0.75 percent
Total sludge adsorption: 91.69 percent
Total to Air: 1.87 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0504 0.167 1000
Water 60.9 900 1000
Soil 29.5 1.8e+003 1000
Sediment 9.59 8.1e+003 0
Persistence Time: 303 hr