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CAS Number: 20265-60-5
SMILES : CCCCCC(C)CCCC(C)CC(C)CC(C)C
CHEM :
MOL FOR: C19 H40
MOL WT : 268.53
------------------------------ 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) = 9.38
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 286.36 (Adapted Stein & Brown method)
Melting Pt (deg C): 12.14 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00712 (Modified Grain method)
VP (Pa, 25 deg C) : 0.949 (Modified Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 5.297e-005
log Kow used: 9.38 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.0046e-005 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.79E+001 atm-m3/mole (6.88E+006 Pa-m3/mole)
Group Method: 3.15E+002 atm-m3/mole (3.19E+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: 4.749E+001 atm-m3/mole (4.812E+006 Pa-m3/mole)
VP: 0.00712 mm Hg (source: MPBPVP)
WS: 5.3E-005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 9.38 (KowWin est)
Log Kaw used: 3.443 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.937
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7281
Biowin2 (Non-Linear Model) : 0.7387
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9041 (weeks )
Biowin4 (Primary Survey Model) : 3.7294 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1578
Biowin6 (MITI Non-Linear Model): 0.1620
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3886
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 1.6700
BioHC Half-Life (days) : 46.7759
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.949 Pa (0.00712 mm Hg)
Log Koa (Koawin est ): 5.937
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.16E-006
Octanol/air (Koa) model: 2.12E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000114
Mackay model : 0.000253
Octanol/air (Koa) model: 1.7E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 24.6482 E-12 cm3/molecule-sec
Half-Life = 0.434 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.207 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000183 (Junge-Pankow, Mackay avg)
1.7E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.846E+005 L/kg (MCI method)
Log Koc: 5.266 (MCI method)
Koc : 1.382E+008 L/kg (Kow method)
Log Koc: 8.141 (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 = 2.362 (BCF = 230.2 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.6142 days (HL = 41.13 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.504 (BCF = 31.88)
Log BAF Arnot-Gobas method (upper trophic) = 4.522 (BAF = 3.326e+004)
log Kow used: 9.38 (estimated)
Volatilization from Water:
Henry LC: 67.9 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.672 hours
Half-Life from Model Lake : 155.6 hours (6.485 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 96.09 percent
Total biodegradation: 0.57 percent
Total sludge adsorption: 81.76 percent
Total to Air: 13.76 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 6.54 10.4 1000
Water 85.2 360 1000
Soil 4.46 720 1000
Sediment 3.84 3.24e+003 0
Persistence Time: 132 hr