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CAS Number: 62322-84-3
SMILES : O=C(O)CCCCCCCCCC=CCCCCCCCC
CHEM :
MOL FOR: C20 H38 O2
MOL WT : 310.52
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 8.71
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 408.83 (Adapted Stein & Brown method)
Melting Pt (deg C): 149.21 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.07E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000676 (Modified Grain method)
MP (exp database): 23 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.0009611
log Kow used: 8.71 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0019024 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.90E-005 atm-m3/mole (8.01E+000 Pa-m3/mole)
Group Method: 3.88E-005 atm-m3/mole (3.93E+000 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: 2.155E-003 atm-m3/mole (2.184E+002 Pa-m3/mole)
VP: 5.07E-006 mm Hg (source: MPBPVP)
WS: 0.000961 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 8.71 (KowWin est)
Log Kaw used: -2.491 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.201
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7808
Biowin2 (Non-Linear Model) : 0.7476
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1759 (weeks )
Biowin4 (Primary Survey Model) : 4.0544 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7729
Biowin6 (MITI Non-Linear Model): 0.8381
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8943
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.000676 Pa (5.07E-006 mm Hg)
Log Koa (Koawin est ): 11.201
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00444
Octanol/air (Koa) model: 0.039
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.138
Mackay model : 0.262
Octanol/air (Koa) model: 0.757
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 78.3519 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 85.9519 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.638 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.493 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.2 (Junge-Pankow, Mackay avg)
0.757 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3.885E+004 L/kg (MCI method)
Log Koc: 4.589 (MCI method)
Koc : 9.408E+004 L/kg (Kow method)
Log Koc: 4.973 (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 = 1.000 (BCF = 10 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.5883 days (HL = 38.75 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.125 (BCF = 133.4)
Log BAF Arnot-Gobas method (upper trophic) = 5.099 (BAF = 1.257e+005)
log Kow used: 8.71 (estimated)
Volatilization from Water:
Henry LC: 3.88E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 28.39 hours (1.183 days)
Half-Life from Model Lake : 457.5 hours (19.06 days)
Removal In Wastewater Treatment:
Total removal: 94.03 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.25 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 0.131 1.29 1000
Water 24.3 360 1000
Soil 74.5 720 1000
Sediment 1.05 3.24e+003 0
Persistence Time: 465 hr