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CAS Number:
SMILES : CC(=CCCC(=CCCC=CCCC=C(C)CCC=C(C)CCC=C(C)C)C)C
CHEM :
MOL FOR: C29 H48
MOL WT : 396.71
------------------------------ 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) = 13.57
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 444.46 (Adapted Stein & Brown method)
Melting Pt (deg C): 60.27 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.46E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000113 (Modified Grain method)
Subcooled liquid VP: 1.8E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.00024 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.382e-009
log Kow used: 13.57 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 7.1346e-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 : 2.18E+002 atm-m3/mole (2.21E+007 Pa-m3/mole)
Group Method: 1.38E+000 atm-m3/mole (1.39E+005 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: 1.854E+002 atm-m3/mole (1.878E+007 Pa-m3/mole)
VP: 8.46E-007 mm Hg (source: MPBPVP)
WS: 2.38E-009 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 13.57 (KowWin est)
Log Kaw used: 3.950 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.620
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5587
Biowin2 (Non-Linear Model) : 0.0676
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3225 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2754 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0723
Biowin6 (MITI Non-Linear Model): 0.0134
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0243
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.4291
BioHC Half-Life (days) : 2.6863
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.00024 Pa (1.8E-006 mm Hg)
Log Koa (Koawin est ): 9.620
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0125
Octanol/air (Koa) model: 0.00102
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.311
Mackay model : 0.5
Octanol/air (Koa) model: 0.0757
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 503.3402 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 510.9402 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 15.300 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 15.072 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 228.000000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 235.000000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 7.238 Min (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 7.022 Min (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.406 (Junge-Pankow, Mackay avg)
0.0757 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 6.275E+007 L/kg (MCI method)
Log Koc: 7.798 (MCI method)
Koc : 5.984E+011 L/kg (Kow method)
Log Koc: 11.777 (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 = 0.903 (BCF = 7.991 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 4.2671 days (HL = 1.85e+004 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.038 (BCF = 0.9152)
Log BAF Arnot-Gobas method (upper trophic) = 2.053 (BAF = 113)
log Kow used: 13.57 (estimated)
Volatilization from Water:
Henry LC: 1.38 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.033 hours
Half-Life from Model Lake : 189.2 hours (7.883 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 0.00451 0.0976 1000
Water 18 900 1000
Soil 82 1.8e+003 1000
Sediment 0.0363 8.1e+003 0
Persistence Time: 1.05e+003 hr