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CAS Number: 6217-54-5
SMILES : O=C(O)CCC=CCC=CCC=CCC=CCC=CCC=CCC
CHEM :
MOL FOR: C22 H32 O2
MOL WT : 328.50
------------------------------ 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) = 8.62
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 449.90 (Adapted Stein & Brown method)
Melting Pt (deg C): 164.24 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.83E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 2.43E-006 (Modified Grain method)
Subcooled liquid VP: 4.94E-007 mm Hg (25 deg C, Mod-Grain method)
: 6.59E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.0009028
log Kow used: 8.62 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0089926 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 : 7.33E-005 atm-m3/mole (7.43E+000 Pa-m3/mole)
Group Method: 9.74E-008 atm-m3/mole (9.87E-003 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: 8.762E-006 atm-m3/mole (8.878E-001 Pa-m3/mole)
VP: 1.83E-008 mm Hg (source: MPBPVP)
WS: 0.000903 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 8.62 (KowWin est)
Log Kaw used: -2.523 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.143
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7723
Biowin2 (Non-Linear Model) : 0.6965
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1362 (weeks )
Biowin4 (Primary Survey Model) : 4.0284 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3860
Biowin6 (MITI Non-Linear Model): 0.1165
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0488
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): 6.59E-005 Pa (4.94E-007 mm Hg)
Log Koa (Koawin est ): 11.143
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0455
Octanol/air (Koa) model: 0.0341
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.622
Mackay model : 0.785
Octanol/air (Koa) model: 0.732
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 346.7017 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 392.3017 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 22.212 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 19.631 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 78.000000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 120.000000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 21.157 Min (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 13.752 Min (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.703 (Junge-Pankow, Mackay avg)
0.732 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.29E+005 L/kg (MCI method)
Log Koc: 5.111 (MCI method)
Koc : 8.389E+004 L/kg (Kow method)
Log Koc: 4.924 (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) = 2.3087 days (HL = 203.5 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.762 (BCF = 577.5)
Log BAF Arnot-Gobas method (upper trophic) = 6.244 (BAF = 1.755e+006)
log Kow used: 8.62 (estimated)
Volatilization from Water:
Henry LC: 9.74E-008 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.09E+004 hours (454 days)
Half-Life from Model Lake : 1.19E+005 hours (4959 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 0.0235 0.239 1000
Water 23.4 360 1000
Soil 72.6 720 1000
Sediment 4.05 3.24e+003 0
Persistence Time: 481 hr