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CAS Number: 33156-93-3
SMILES : CCC=CC1CC=CCC=C1
CHEM :
MOL FOR: C11 H16
MOL WT : 148.25
------------------------------ 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) = 4.91
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 207.81 (Adapted Stein & Brown method)
Melting Pt (deg C): -25.73 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.356 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 47.5 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.43
log Kow used: 4.91 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 15.28 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.76E-001 atm-m3/mole (3.81E+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: 4.856E-002 atm-m3/mole (4.921E+003 Pa-m3/mole)
VP: 0.356 mm Hg (source: MPBPVP)
WS: 1.43 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.91 (KowWin est)
Log Kaw used: 1.187 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.723
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7854
Biowin2 (Non-Linear Model) : 0.9398
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1699 (weeks )
Biowin4 (Primary Survey Model) : 3.9029 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4100
Biowin6 (MITI Non-Linear Model): 0.3121
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1769
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.6242
BioHC Half-Life (days) : 4.2093
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 43.9 Pa (0.329 mm Hg)
Log Koa (Koawin est ): 3.723
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.84E-008
Octanol/air (Koa) model: 1.3E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.47E-006
Mackay model : 5.47E-006
Octanol/air (Koa) model: 1.04E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 174.7703 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 182.3703 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.734 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.704 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 53.000000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 60.000000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 0.519 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 0.458 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
3.97E-006 (Junge-Pankow, Mackay avg)
1.04E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2700 L/kg (MCI method)
Log Koc: 3.431 (MCI method)
Koc : 1.824E+004 L/kg (Kow method)
Log Koc: 4.261 (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 = 2.908 (BCF = 809.7 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.6942 days (HL = 4.946 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.202 (BCF = 1591)
Log BAF Arnot-Gobas method (upper trophic) = 3.240 (BAF = 1737)
log Kow used: 4.91 (estimated)
Volatilization from Water:
Henry LC: 0.376 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.244 hours
Half-Life from Model Lake : 115.7 hours (4.82 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 99.53 percent
Total biodegradation: 0.15 percent
Total sludge adsorption: 46.26 percent
Total to Air: 53.13 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.544 0.383 1000
Water 75.5 360 1000
Soil 17.5 720 1000
Sediment 6.49 3.24e+003 0
Persistence Time: 81.4 hr