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CAS Number: 10482-53-8
SMILES : CCC=CCC=CCC=CCCCCCC=C
CHEM :
MOL FOR: C17 H28
MOL WT : 232.41
------------------------------ 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) = 7.91
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 305.19 (Adapted Stein & Brown method)
Melting Pt (deg C): 27.86 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0026 (Modified Grain method)
VP (Pa, 25 deg C) : 0.346 (Modified Grain method)
Subcooled liquid VP: 0.00275 mm Hg (25 deg C, Mod-Grain method)
: 0.367 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.001511
log Kow used: 7.91 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0092674 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.47E+000 atm-m3/mole (3.52E+005 Pa-m3/mole)
Group Method: 4.35E-001 atm-m3/mole (4.41E+004 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: 5.262E-001 atm-m3/mole (5.332E+004 Pa-m3/mole)
VP: 0.0026 mm Hg (source: MPBPVP)
WS: 0.00151 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.91 (KowWin est)
Log Kaw used: 2.152 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.758
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7453
Biowin2 (Non-Linear Model) : 0.8252
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9839 (weeks )
Biowin4 (Primary Survey Model) : 3.7815 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4722
Biowin6 (MITI Non-Linear Model): 0.3842
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0150
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.8643
BioHC Half-Life (days) : 7.3173
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.367 Pa (0.00275 mm Hg)
Log Koa (Koawin est ): 5.758
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.18E-006
Octanol/air (Koa) model: 1.41E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000295
Mackay model : 0.000654
Octanol/air (Koa) model: 1.12E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 205.0061 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 227.8061 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.626 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.563 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 40.200001 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 61.200001 E-17 cm3/molecule-sec [Trans-]
Half-Life = 0.684 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 0.449 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.000475 (Junge-Pankow, Mackay avg)
1.12E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 9.686E+004 L/kg (MCI method)
Log Koc: 4.986 (MCI method)
Koc : 7.323E+006 L/kg (Kow method)
Log Koc: 6.865 (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 = 3.679 (BCF = 4772 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.6600 days (HL = 45.71 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.922 (BCF = 835.1)
Log BAF Arnot-Gobas method (upper trophic) = 5.833 (BAF = 6.807e+005)
log Kow used: 7.91 (estimated)
Volatilization from Water:
Henry LC: 0.435 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.558 hours
Half-Life from Model Lake : 144.8 hours (6.034 days)
Removal In Wastewater Treatment:
Total removal: 94.55 percent
Total biodegradation: 0.72 percent
Total sludge adsorption: 90.22 percent
Total to Air: 3.61 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0981 0.442 1000
Water 27.8 360 1000
Soil 56.9 720 1000
Sediment 15.3 3.24e+003 0
Persistence Time: 340 hr