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CAS Number: 34227-09-3
SMILES : C=CCCCCCCCCC=CCc1ccco1
CHEM :
MOL FOR: C17 H26 O1
MOL WT : 246.40
------------------------------ 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) = 7.45
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 317.74 (Adapted Stein & Brown method)
Melting Pt (deg C): 64.48 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000323 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0431 (Modified Grain method)
Subcooled liquid VP: 0.000757 mm Hg (25 deg C, Mod-Grain method)
: 0.101 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.01072
log Kow used: 7.45 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.01133 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.17E-001 atm-m3/mole (1.18E+004 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 9.769E-003 atm-m3/mole (9.898E+002 Pa-m3/mole)
VP: 0.000323 mm Hg (source: MPBPVP)
WS: 0.0107 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.45 (KowWin est)
Log Kaw used: 0.680 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.770
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6849
Biowin2 (Non-Linear Model) : 0.5217
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5798 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4237 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3743
Biowin6 (MITI Non-Linear Model): 0.3158
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2683
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.101 Pa (0.000757 mm Hg)
Log Koa (Koawin est ): 6.770
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.97E-005
Octanol/air (Koa) model: 1.45E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00107
Mackay model : 0.00237
Octanol/air (Koa) model: 0.000116
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 195.0463 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 202.6463 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.658 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.633 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 14.200000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 21.200001 E-17 cm3/molecule-sec [Trans-]
Half-Life = 1.937 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.297 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.00172 (Junge-Pankow, Mackay avg)
0.000116 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.803E+005 L/kg (MCI method)
Log Koc: 5.256 (MCI method)
Koc : 2.92E+006 L/kg (Kow method)
Log Koc: 6.465 (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 = 3.306 (BCF = 2024 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.0927 days (HL = 12.38 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.829 (BCF = 675.1)
Log BAF Arnot-Gobas method (upper trophic) = 4.785 (BAF = 6.097e+004)
log Kow used: 7.45 (estimated)
Volatilization from Water:
Henry LC: 0.117 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.61 hours
Half-Life from Model Lake : 149.2 hours (6.216 days)
Removal In Wastewater Treatment:
Total removal: 94.40 percent
Total biodegradation: 0.74 percent
Total sludge adsorption: 90.80 percent
Total to Air: 2.86 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0469 0.784 1000
Water 8.83 900 1000
Soil 55.7 1.8e+003 1000
Sediment 35.5 8.1e+003 0
Persistence Time: 1.21e+003 hr