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CAS Number: 1743-61-9
SMILES : C(CC(C1)(C=C)C)=C(C1)C
CHEM : CYCLOHEXENE, 4-ETHENYL-1,4-DIMETHYL-
MOL FOR: C10 H16
MOL WT : 136.24
------------------------------ EPI SUMMARY (v4.11) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 4.73
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 162.19 (Adapted Stein & Brown method)
Melting Pt (deg C): -23.43 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.98 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 397 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.285
log Kow used: 4.73 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 39.667 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.22E-001 atm-m3/mole (3.26E+004 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: 2.338E-001 atm-m3/mole (2.369E+004 Pa-m3/mole)
VP: 2.98 mm Hg (source: MPBPVP)
WS: 2.29 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.73 (KowWin est)
Log Kaw used: 1.119 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.611
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4988
Biowin2 (Non-Linear Model) : 0.3432
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6860 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4977 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4592
Biowin6 (MITI Non-Linear Model): 0.4636
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3114
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 1.2103
BioHC Half-Life (days) : 16.2282
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 363 Pa (2.72 mm Hg)
Log Koa (Koawin est ): 3.611
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.27E-009
Octanol/air (Koa) model: 1E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.99E-007
Mackay model : 6.62E-007
Octanol/air (Koa) model: 8.02E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 117.2140 E-12 cm3/molecule-sec
Half-Life = 0.091 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.095 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 43.174999 E-17 cm3/molecule-sec
Half-Life = 0.027 Days (at 7E11 mol/cm3)
Half-Life = 38.222 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
4.8E-007 (Junge-Pankow, Mackay avg)
8.02E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1071 L/kg (MCI method)
Log Koc: 3.030 (MCI method)
Koc : 1.273E+004 L/kg (Kow method)
Log Koc: 4.105 (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 v3.01):
Log BCF from regression-based method = 2.790 (BCF = 617 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.4444 days (HL = 2.782 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.976 (BCF = 947.1)
Log BAF Arnot-Gobas method (upper trophic) = 2.985 (BAF = 966.9)
log Kow used: 4.73 (estimated)
Volatilization from Water:
Henry LC: 0.322 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.193 hours
Half-Life from Model Lake : 110.9 hours (4.62 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 99.44 percent
Total biodegradation: 0.13 percent
Total sludge adsorption: 41.23 percent
Total to Air: 58.08 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.669 0.493 1000
Water 86.3 900 1000
Soil 7.95 1.8e+003 1000
Sediment 5.12 8.1e+003 0
Persistence Time: 90.7 hr