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CAS Number: 56134-03-3
SMILES : CCCCCC=CCC=CCCCCCC=C
CHEM : 1,8,11-Heptadecatriene, (Z,Z)-
MOL FOR: C17 H30
MOL WT : 234.43
------------------------------ 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) = 8.12
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 300.72 (Adapted Stein & Brown method)
Melting Pt (deg C): 29.10 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00318 (Modified Grain method)
VP (Pa, 25 deg C) : 0.423 (Modified Grain method)
Subcooled liquid VP: 0.00345 mm Hg (25 deg C, Mod-Grain method)
: 0.46 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.0009655
log Kow used: 8.12 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0042255 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.95E+000 atm-m3/mole (4.00E+005 Pa-m3/mole)
Group Method: 1.65E+000 atm-m3/mole (1.68E+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: 1.016E+000 atm-m3/mole (1.029E+005 Pa-m3/mole)
VP: 0.00318 mm Hg (source: MPBPVP)
WS: 0.000966 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 8.12 (KowWin est)
Log Kaw used: 2.208 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.912
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7444
Biowin2 (Non-Linear Model) : 0.8211
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9795 (weeks )
Biowin4 (Primary Survey Model) : 3.7786 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5526
Biowin6 (MITI Non-Linear Model): 0.5676
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1840
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 1.0104
BioHC Half-Life (days) : 10.2430
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.46 Pa (0.00345 mm Hg)
Log Koa (Koawin est ): 5.912
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.52E-006
Octanol/air (Koa) model: 2E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000236
Mackay model : 0.000521
Octanol/air (Koa) model: 1.6E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 151.8618 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 167.0618 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.845 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.768 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 27.200001 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 41.200001 E-17 cm3/molecule-sec [Trans-]
Half-Life = 1.011 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 0.668 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.000378 (Junge-Pankow, Mackay avg)
1.6E-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 : 1.114E+007 L/kg (Kow method)
Log Koc: 7.047 (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 = 2.977 (BCF = 948.2 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.5716 days (HL = 37.29 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.660 (BCF = 457.3)
Log BAF Arnot-Gobas method (upper trophic) = 5.536 (BAF = 3.438e+005)
log Kow used: 8.12 (estimated)
Volatilization from Water:
Henry LC: 1.65 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.563 hours
Half-Life from Model Lake : 145.4 hours (6.06 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 95.15 percent
Total biodegradation: 0.66 percent
Total sludge adsorption: 86.95 percent
Total to Air: 7.53 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.248 0.633 1000
Water 44.5 360 1000
Soil 38.7 720 1000
Sediment 16.5 3.24e+003 0
Persistence Time: 224 hr