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CAS Num: 000586-62-9
SMILES : C(=C(C)C)(CCC(=C1)C)C1
CHEM : Cyclohexene, 1-methyl-4-(1-methylethylidene)-
MOL FOR: C10 H16
MOL WT : 136.24
------------------------------ 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) = 4.88
Log Kow (Exper. database match) = 4.47
Exper. Ref: LI,J ET AL (1998)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 178.17 (Adapted Stein & Brown method)
Melting Pt (deg C): -29.51 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 133 (Mean VP of Antoine & Grain methods)
MP (exp database): < 25 deg C
BP (exp database): 186 deg C
VP (exp database): 7.43E-01 mm Hg (9.91E+001 Pa) at 24 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3.838
log Kow used: 4.47 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 9.5 mg/L (23 deg C)
Exper. Ref: LI,J ET AL (1998)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 93.066 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.29E-001 atm-m3/mole (5.36E+004 Pa-m3/mole)
Group Method: 6.14E-002 atm-m3/mole (6.23E+003 Pa-m3/mole)
Exper Database: 1.40E-02 atm-m3/mole (1.42E+003 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: 4.671E-002 atm-m3/mole (4.733E+003 Pa-m3/mole)
VP: 1 mm Hg (source: MPBPVP)
WS: 3.84 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.47 (exp database)
Log Kaw used: -0.242 (exp database)
Log Koa (KOAWIN v1.10 estimate): 4.712
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6827
Biowin2 (Non-Linear Model) : 0.7454
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8981 (weeks )
Biowin4 (Primary Survey Model) : 3.6512 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3734
Biowin6 (MITI Non-Linear Model): 0.3518
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1638
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.4588
BioHC Half-Life (days) : 2.8760
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 99.1 Pa (0.743 mm Hg)
Log Koa (Koawin est ): 4.712
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.03E-008
Octanol/air (Koa) model: 1.26E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.09E-006
Mackay model : 2.42E-006
Octanol/air (Koa) model: 1.01E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 200.5396 E-12 cm3/molecule-sec
Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.640 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 163.000000 E-17 cm3/molecule-sec
Half-Life = 0.007 Days (at 7E11 mol/cm3)
Half-Life = 10.124 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
1.76E-006 (Junge-Pankow, Mackay avg)
1.01E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1120 L/kg (MCI method)
Log Koc: 3.049 (MCI method)
Koc : 7570 L/kg (Kow method)
Log Koc: 3.879 (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 = 2.616 (BCF = 413.3 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.6103 days (HL = 4.077 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.033 (BCF = 1078)
Log BAF Arnot-Gobas method (upper trophic) = 3.043 (BAF = 1103)
log Kow used: 4.47 (expkow database)
Volatilization from Water:
Henry LC: 0.014 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 1.24 hours
Half-Life from Model Lake : 111.4 hours (4.642 days)
Removal In Wastewater Treatment:
Total removal: 89.40 percent
Total biodegradation: 0.20 percent
Total sludge adsorption: 37.34 percent
Total to Air: 51.86 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.087 0.147 1000
Water 35.8 360 1000
Soil 62.7 720 1000
Sediment 1.4 3.24e+003 0
Persistence Time: 173 hr