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CAS Number: 54264-04-9
SMILES : CCCCCCCCCCCCCC=CC=C
CHEM : heptadeca-1,3-diene
MOL FOR: C17 H32
MOL WT : 236.44
------------------------------ 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) = 8.34
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 296.17 (Adapted Stein & Brown method)
Melting Pt (deg C): 11.00 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00435 (Modified Grain method)
VP (Pa, 25 deg C) : 0.58 (Modified Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.0006168
log Kow used: 8.34 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0019265 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.66E+000 atm-m3/mole (3.71E+005 Pa-m3/mole)
Group Method: 5.23E+000 atm-m3/mole (5.30E+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: 2.194E+000 atm-m3/mole (2.223E+005 Pa-m3/mole)
VP: 0.00435 mm Hg (source: MPBPVP)
WS: 0.000617 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 8.34 (KowWin est)
Log Kaw used: 2.175 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.165
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7434
Biowin2 (Non-Linear Model) : 0.8168
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9750 (weeks )
Biowin4 (Primary Survey Model) : 3.7757 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6331
Biowin6 (MITI Non-Linear Model): 0.7341
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3830
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 1.1565
BioHC Half-Life (days) : 14.3385
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.58 Pa (0.00435 mm Hg)
Log Koa (Koawin est ): 6.165
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.17E-006
Octanol/air (Koa) model: 3.59E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000187
Mackay model : 0.000414
Octanol/air (Koa) model: 2.87E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 121.5954 E-12 cm3/molecule-sec
Half-Life = 0.088 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.056 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 5.260000 E-17 cm3/molecule-sec
Half-Life = 0.218 Days (at 7E11 mol/cm3)
Half-Life = 5.229 Hrs
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.0003 (Junge-Pankow, Mackay avg)
2.87E-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 : 1.729E+007 L/kg (Kow method)
Log Koc: 7.238 (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 = 2.872 (BCF = 743.9 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.4832 days (HL = 30.42 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.386 (BCF = 243)
Log BAF Arnot-Gobas method (upper trophic) = 5.199 (BAF = 1.58e+005)
log Kow used: 8.34 (estimated)
Volatilization from Water:
Henry LC: 5.23 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.569 hours
Half-Life from Model Lake : 146.1 hours (6.086 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 95.86 percent
Total biodegradation: 0.59 percent
Total sludge adsorption: 82.99 percent
Total to Air: 12.28 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.848 1.5 1000
Water 63.7 360 1000
Soil 20.4 720 1000
Sediment 15.1 3.24e+003 0
Persistence Time: 164 hr