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CAS Number: 52078-48-5
SMILES : CCCCCCCCCCCCCC=CCCCCCCCC
CHEM :
MOL FOR: C23 H46
MOL WT : 322.62
------------------------------ 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) = 11.42
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 372.80 (Adapted Stein & Brown method)
Melting Pt (deg C): 79.05 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.34E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00845 (Modified Grain method)
MP (exp database): < 0 deg C
BP (exp database): 378 deg C
VP (exp database): 3.53E-05 mm Hg (4.71E-003 Pa) at 27 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 4.622e-007
log Kow used: 11.42 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 0.3 mg/L (25 deg C)
Exper. Ref: TOMLIN,C (1997); pH 7
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.2262e-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 : 5.23E+001 atm-m3/mole (5.30E+006 Pa-m3/mole)
Group Method: 1.58E+002 atm-m3/mole (1.60E+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: 5.823E+001 atm-m3/mole (5.900E+006 Pa-m3/mole)
VP: 6.34E-005 mm Hg (source: MPBPVP)
WS: 4.62E-007 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 11.42 (KowWin est)
Log Kaw used: 3.330 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.090
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8108
Biowin2 (Non-Linear Model) : 0.8923
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0829 (weeks )
Biowin4 (Primary Survey Model) : 3.9204 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7044
Biowin6 (MITI Non-Linear Model): 0.8128
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3882
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 1.5443
BioHC Half-Life (days) : 35.0224
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.00471 Pa (3.53E-005 mm Hg)
Log Koa (Koawin est ): 8.090
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000637
Octanol/air (Koa) model: 3.02E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0225
Mackay model : 0.0485
Octanol/air (Koa) model: 0.00241
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 82.5256 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 90.1256 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.555 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.424 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.0355 (Junge-Pankow, Mackay avg)
0.00241 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3.548E+006 L/kg (MCI method)
Log Koc: 6.550 (MCI method)
Koc : 8.147E+009 L/kg (Kow method)
Log Koc: 9.911 (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 = 1.361 (BCF = 22.95 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 2.3617 days (HL = 230 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.305 (BCF = 2.02)
Log BAF Arnot-Gobas method (upper trophic) = 3.595 (BAF = 3931)
log Kow used: 11.42 (estimated)
Volatilization from Water:
Henry LC: 52.3 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.833 hours
Half-Life from Model Lake : 170.6 hours (7.108 days)
Removal In Wastewater Treatment:
Total removal: 94.06 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.13 percent
Total to Air: 0.15 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.482 1.26 1000
Water 53.6 360 1000
Soil 45.5 720 1000
Sediment 0.427 3.24e+003 0
Persistence Time: 212 hr