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CAS Number: 87538-96-3
SMILES : CCCCCCCCCCCCCCCCCCCCCCCCCCC(C)C(C)C(C)C
CHEM :
MOL FOR: C33 H68
MOL WT : 464.91
------------------------------ 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) = 16.33
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 464.28 (Adapted Stein & Brown method)
Melting Pt (deg C): 150.47 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.23E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 4.3E-006 (Modified Grain method)
Subcooled liquid VP: 6.11E-007 mm Hg (25 deg C, Mod-Grain method)
: 8.15E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3.966e-012
log Kow used: 16.33 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4.6491e-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 : 3.59E+003 atm-m3/mole (3.63E+008 Pa-m3/mole)
Group Method: 3.30E+004 atm-m3/mole (3.34E+009 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: 4.982E+003 atm-m3/mole (5.048E+008 Pa-m3/mole)
VP: 3.23E-008 mm Hg (source: MPBPVP)
WS: 3.97E-012 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 16.33 (KowWin est)
Log Kaw used: 5.167 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.163
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6346
Biowin2 (Non-Linear Model) : 0.1481
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4701 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4461 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4145
Biowin6 (MITI Non-Linear Model): 0.4108
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2727
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 2.5383
BioHC Half-Life (days) : 345.4117
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 8.15E-005 Pa (6.11E-007 mm Hg)
Log Koa (Koawin est ): 11.163
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0368
Octanol/air (Koa) model: 0.0357
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.571
Mackay model : 0.747
Octanol/air (Koa) model: 0.741
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 44.1546 E-12 cm3/molecule-sec
Half-Life = 0.242 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.907 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.659 (Junge-Pankow, Mackay avg)
0.741 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 9.733E+008 L/kg (MCI method)
Log Koc: 8.988 (MCI method)
Koc : 1.487E+014 L/kg (Kow method)
Log Koc: 14.172 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 3.5794 days (HL = 3797 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.893)
Log BAF Arnot-Gobas method (upper trophic) = 0.030 (BAF = 1.072)
log Kow used: 16.33 (estimated)
Volatilization from Water:
Henry LC: 3.59E+003 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.2 hours
Half-Life from Model Lake : 204.8 hours (8.533 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 0.665 5.81 1000
Water 32.6 900 1000
Soil 66.8 1.8e+003 1000
Sediment 0.00177 8.1e+003 0
Persistence Time: 591 hr