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CAS Number: 2808-75-5
SMILES : CC1CCCCC1=C
CHEM :
MOL FOR: C8 H14
MOL WT : 110.20
------------------------------ 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) = 4.00
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 124.42 (Adapted Stein & Brown method)
Melting Pt (deg C): -56.60 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 15.6 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 2.08E+003 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 12.01
log Kow used: 4.00 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 26.446 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.08E-001 atm-m3/mole (2.10E+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: 1.883E-001 atm-m3/mole (1.908E+004 Pa-m3/mole)
VP: 15.6 mm Hg (source: MPBPVP)
WS: 12 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.00 (KowWin est)
Log Kaw used: 0.930 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.070
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6951
Biowin2 (Non-Linear Model) : 0.8090
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9556 (weeks )
Biowin4 (Primary Survey Model) : 3.6887 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4884
Biowin6 (MITI Non-Linear Model): 0.5591
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1689
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.7619
BioHC Half-Life (days) : 5.7796
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 1.93E+003 Pa (14.5 mm Hg)
Log Koa (Koawin est ): 3.070
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.55E-009
Octanol/air (Koa) model: 2.88E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.6E-008
Mackay model : 1.24E-007
Octanol/air (Koa) model: 2.31E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 59.3414 E-12 cm3/molecule-sec
Half-Life = 0.180 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.163 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
Half-Life = 0.955 Days (at 7E11 mol/cm3)
Half-Life = 22.920 Hrs
Fraction sorbed to airborne particulates (phi):
9.01E-008 (Junge-Pankow, Mackay avg)
2.31E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 382.9 L/kg (MCI method)
Log Koc: 2.583 (MCI method)
Koc : 2959 L/kg (Kow method)
Log Koc: 3.471 (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 = 2.309 (BCF = 203.7 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.2514 days (HL = 1.784 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.642 (BCF = 438.6)
Log BAF Arnot-Gobas method (upper trophic) = 2.643 (BAF = 439.4)
log Kow used: 4.00 (estimated)
Volatilization from Water:
Henry LC: 0.208 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.074 hours
Half-Life from Model Lake : 99.74 hours (4.156 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 98.93 percent
Total biodegradation: 0.07 percent
Total sludge adsorption: 17.33 percent
Total to Air: 81.53 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 5.74 3.64 1000
Water 86.8 360 1000
Soil 6.13 720 1000
Sediment 1.37 3.24e+003 0
Persistence Time: 70.9 hr