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CAS Number: 55044-77-4
SMILES : C(CC1)CC1CC(CCCCCC)CCCCCC
CHEM : CYCLOPENTANE, (2-HEXYLOCTYL)-
MOL FOR: C19 H38
MOL WT : 266.51
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 9.41
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 317.76 (Adapted Stein & Brown method)
Melting Pt (deg C): 37.94 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00111 (Modified Grain method)
VP (Pa, 25 deg C) : 0.148 (Modified Grain method)
Subcooled liquid VP: 0.00145 mm Hg (25 deg C, Mod-Grain method)
: 0.193 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 5.08e-005
log Kow used: 9.41 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.7519e-005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.01E+001 atm-m3/mole (1.03E+006 Pa-m3/mole)
Group Method: 2.50E+001 atm-m3/mole (2.54E+006 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: 7.662E+000 atm-m3/mole (7.764E+005 Pa-m3/mole)
VP: 0.00111 mm Hg (source: MPBPVP)
WS: 5.08E-005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 9.41 (KowWin est)
Log Kaw used: 2.616 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.794
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8375
Biowin2 (Non-Linear Model) : 0.9484
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2069 (weeks )
Biowin4 (Primary Survey Model) : 4.0014 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5043
Biowin6 (MITI Non-Linear Model): 0.5773
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2791
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 1.6997
BioHC Half-Life (days) : 50.0829
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.193 Pa (0.00145 mm Hg)
Log Koa (Koawin est ): 6.794
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.55E-005
Octanol/air (Koa) model: 1.53E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00056
Mackay model : 0.00124
Octanol/air (Koa) model: 0.000122
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 24.8876 E-12 cm3/molecule-sec
Half-Life = 0.430 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.157 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0009 (Junge-Pankow, Mackay avg)
0.000122 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3.028E+005 L/kg (MCI method)
Log Koc: 5.481 (MCI method)
Koc : 1.467E+008 L/kg (Kow method)
Log Koc: 8.167 (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 = 2.345 (BCF = 221.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.7034 days (HL = 50.51 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.548 (BCF = 35.33)
Log BAF Arnot-Gobas method (upper trophic) = 4.659 (BAF = 4.563e+004)
log Kow used: 9.41 (estimated)
Volatilization from Water:
Henry LC: 10.1 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.666 hours
Half-Life from Model Lake : 155.1 hours (6.461 days)
Removal In Wastewater Treatment:
Total removal: 94.44 percent
Total biodegradation: 0.74 percent
Total sludge adsorption: 90.99 percent
Total to Air: 2.72 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 4.48 10.3 1000
Water 62.8 360 1000
Soil 28.4 720 1000
Sediment 4.33 3.24e+003 0
Persistence Time: 179 hr