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CAS Number: 3726-46-3
SMILES : CCC1CCCC1C
CHEM :
MOL FOR: C8 H16
MOL WT : 112.22
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 4.01
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 121.35 (Adapted Stein & Brown method)
Melting Pt (deg C): -64.69 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 17.9 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 2.38E+003 (Mean VP of Antoine & Grain methods)
MP (exp database): -105.9 deg C
BP (exp database): 121.2 deg C
VP (exp database): 2.00E+01 mm Hg (2.67E+003 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 11.67
log Kow used: 4.01 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.7057 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.50E-001 atm-m3/mole (4.56E+004 Pa-m3/mole)
Group Method: 5.60E-001 atm-m3/mole (5.68E+004 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: 2.265E-001 atm-m3/mole (2.295E+004 Pa-m3/mole)
VP: 17.9 mm Hg (source: MPBPVP)
WS: 11.7 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.01 (KowWin est)
Log Kaw used: 1.265 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 2.745
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6941
Biowin2 (Non-Linear Model) : 0.8046
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9512 (weeks )
Biowin4 (Primary Survey Model) : 3.6858 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5126
Biowin6 (MITI Non-Linear Model): 0.5511
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4218
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.6831
BioHC Half-Life (days) : 4.8210
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 2.67E+003 Pa (20 mm Hg)
Log Koa (Koawin est ): 2.745
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.12E-009
Octanol/air (Koa) model: 1.36E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.06E-008
Mackay model : 9E-008
Octanol/air (Koa) model: 1.09E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 8.3853 E-12 cm3/molecule-sec
Half-Life = 1.276 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 15.307 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
6.53E-008 (Junge-Pankow, Mackay avg)
1.09E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 400.8 L/kg (MCI method)
Log Koc: 2.603 (MCI method)
Koc : 3019 L/kg (Kow method)
Log Koc: 3.480 (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 = 2.313 (BCF = 205.7 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.2362 days (HL = 1.723 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.636 (BCF = 432.4)
Log BAF Arnot-Gobas method (upper trophic) = 2.637 (BAF = 433.1)
log Kow used: 4.01 (estimated)
Volatilization from Water:
Henry LC: 0.45 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.082 hours
Half-Life from Model Lake : 100.6 hours (4.193 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 99.50 percent
Total biodegradation: 0.06 percent
Total sludge adsorption: 17.52 percent
Total to Air: 81.92 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 27.8 30.6 1000
Water 68.3 360 1000
Soil 2.73 720 1000
Sediment 1.12 3.24e+003 0
Persistence Time: 90 hr