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CAS Number: 55320-00-8
SMILES : CCCCCCCCCCC(CCCCCCCCCC)C1CCCC2C1CCCC2
CHEM :
MOL FOR: C31 H60
MOL WT : 432.82
------------------------------ 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) = 14.36
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 459.90 (Adapted Stein & Brown method)
Melting Pt (deg C): 161.70 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.07E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 4.09E-006 (Modified Grain method)
Subcooled liquid VP: 7.77E-007 mm Hg (25 deg C, Mod-Grain method)
: 0.000104 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3.011e-010
log Kow used: 14.36 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4.3282e-007 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.34E+002 atm-m3/mole (1.36E+007 Pa-m3/mole)
Group Method: 2.62E+002 atm-m3/mole (2.66E+007 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: 5.807E+001 atm-m3/mole (5.884E+006 Pa-m3/mole)
VP: 3.07E-008 mm Hg (source: MPBPVP)
WS: 3.01E-010 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 14.36 (KowWin est)
Log Kaw used: 3.739 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.621
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7583
Biowin2 (Non-Linear Model) : 0.6341
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8394 (weeks )
Biowin4 (Primary Survey Model) : 3.7614 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4395
Biowin6 (MITI Non-Linear Model): 0.2627
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3783
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 3.0669
BioHC Half-Life (days) : 1166.6060
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.000104 Pa (7.77E-007 mm Hg)
Log Koa (Koawin est ): 10.621
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.029
Octanol/air (Koa) model: 0.0103
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.511
Mackay model : 0.698
Octanol/air (Koa) model: 0.451
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 49.5726 E-12 cm3/molecule-sec
Half-Life = 0.216 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.589 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.605 (Junge-Pankow, Mackay avg)
0.451 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4.063E+008 L/kg (MCI method)
Log Koc: 8.609 (MCI method)
Koc : 2.902E+012 L/kg (Kow method)
Log Koc: 12.463 (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 = 0.516 (BCF = 3.284 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 3.9291 days (HL = 8493 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.047 (BCF = 0.8965)
Log BAF Arnot-Gobas method (upper trophic) = 1.269 (BAF = 18.57)
log Kow used: 14.36 (estimated)
Volatilization from Water:
Henry LC: 134 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.123 hours
Half-Life from Model Lake : 197.6 hours (8.234 days)
Removal In Wastewater Treatment:
Total removal: 94.04 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.26 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.46 5.18 1000
Water 24.1 360 1000
Soil 75.4 720 1000
Sediment 0.0253 3.24e+003 0
Persistence Time: 478 hr