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CAS Number: 7771-44-0
SMILES : OC(=O)CCCC=CCC=CCC=CCC=CCCCCC
CHEM :
MOL FOR: C20 H32 O2
MOL WT : 304.48
------------------------------ 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) = 8.07
Log Kow (Exper. database match) = 6.98
Exper. Ref: SANGSTER (1993)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 419.55 (Adapted Stein & Brown method)
Melting Pt (deg C): 148.30 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.77E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000369 (Modified Grain method)
MP (exp database): -49.5 deg C
BP (exp database): 170 @ 0.15 mm Hg deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.03141
log Kow used: 6.98 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.020196 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.38E-005 atm-m3/mole (5.45E+000 Pa-m3/mole)
Group Method: 7.05E-007 atm-m3/mole (7.15E-002 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: 3.533E-005 atm-m3/mole (3.580E+000 Pa-m3/mole)
VP: 2.77E-006 mm Hg (source: MPBPVP)
WS: 0.0314 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.98 (exp database)
Log Kaw used: -2.658 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.638
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7837
Biowin2 (Non-Linear Model) : 0.7635
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1893 (weeks )
Biowin4 (Primary Survey Model) : 4.0631 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5316
Biowin6 (MITI Non-Linear Model): 0.3573
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2973
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): 0.000369 Pa (2.77E-006 mm Hg)
Log Koa (Koawin est ): 9.638
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00812
Octanol/air (Koa) model: 0.00107
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.227
Mackay model : 0.394
Octanol/air (Koa) model: 0.0786
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 237.6365 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 268.0365 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.540 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 28.732 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 52.000000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 80.000000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 0.529 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 0.344 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.31 (Junge-Pankow, Mackay avg)
0.0786 (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 : 1.039E+004 L/kg (Kow method)
Log Koc: 4.017 (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 = 1.750 (BCF = 56.23 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.5196 days (HL = 33.08 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.526 (BCF = 3359)
Log BAF Arnot-Gobas method (upper trophic) = 5.744 (BAF = 5.552e+005)
log Kow used: 6.98 (expkow database)
Volatilization from Water:
Henry LC: 7.05E-007 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1451 hours (60.45 days)
Half-Life from Model Lake : 1.597E+004 hours (665.6 days)
Removal In Wastewater Treatment:
Total removal: 93.84 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.06 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 0.0317 0.355 1000
Water 20.1 360 1000
Soil 64.8 720 1000
Sediment 15.1 3.24e+003 0
Persistence Time: 535 hr