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CAS Number: 52845-07-5
SMILES : CC(CCCCCCCCCCCCCCCCC)C
CHEM : Isoeicosane
MOL FOR: C20 H42
MOL WT : 282.56
------------------------------ 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) = 10.09
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 326.33 (Adapted Stein & Brown method)
Melting Pt (deg C): 39.47 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000692 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0923 (Modified Grain method)
Subcooled liquid VP: 0.000935 mm Hg (25 deg C, Mod-Grain method)
: 0.125 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.087e-005
log Kow used: 10.09 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.3013e-006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.02E+001 atm-m3/mole (9.14E+006 Pa-m3/mole)
Group Method: 2.56E+002 atm-m3/mole (2.60E+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: 2.367E+001 atm-m3/mole (2.398E+006 Pa-m3/mole)
VP: 0.000692 mm Hg (source: MPBPVP)
WS: 1.09E-005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 10.09 (KowWin est)
Log Kaw used: 3.567 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.523
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7215
Biowin2 (Non-Linear Model) : 0.6985
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8731 (weeks )
Biowin4 (Primary Survey Model) : 3.7091 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6127
Biowin6 (MITI Non-Linear Model): 0.7683
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5296
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 1.5525
BioHC Half-Life (days) : 35.6878
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.125 Pa (0.000935 mm Hg)
Log Koa (Koawin est ): 6.523
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.41E-005
Octanol/air (Koa) model: 8.18E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000868
Mackay model : 0.00192
Octanol/air (Koa) model: 6.55E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 25.2326 E-12 cm3/molecule-sec
Half-Life = 0.424 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.087 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00139 (Junge-Pankow, Mackay avg)
6.55E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4.931E+005 L/kg (MCI method)
Log Koc: 5.693 (MCI method)
Koc : 5.711E+008 L/kg (Kow method)
Log Koc: 8.757 (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 = 2.013 (BCF = 103.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.8046 days (HL = 63.77 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.994 (BCF = 9.854)
Log BAF Arnot-Gobas method (upper trophic) = 4.172 (BAF = 1.487e+004)
log Kow used: 10.09 (estimated)
Volatilization from Water:
Henry LC: 90.2 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.715 hours
Half-Life from Model Lake : 159.7 hours (6.653 days)
Removal In Wastewater Treatment:
Total removal: 94.75 percent
Total biodegradation: 0.71 percent
Total sludge adsorption: 89.26 percent
Total to Air: 4.78 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 6.19 10.2 1000
Water 83.7 360 1000
Soil 8.14 720 1000
Sediment 1.98 3.24e+003 0
Persistence Time: 136 hr