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CAS Number: 7324-41-6
SMILES : CCCCCC=CCC=CCC=CCCCCCCC(=O)O
CHEM :
MOL FOR: C20 H34 O2
MOL WT : 306.49
------------------------------ 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) = 8.28
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 415.97 (Adapted Stein & Brown method)
Melting Pt (deg C): 148.60 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.88E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 2.5E-005 (Modified Grain method)
Subcooled liquid VP: 3.39E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000452 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.002364
log Kow used: 8.28 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0091898 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 : 6.11E-005 atm-m3/mole (6.19E+000 Pa-m3/mole)
Group Method: 2.68E-006 atm-m3/mole (2.72E-001 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: 3.207E-005 atm-m3/mole (3.250E+000 Pa-m3/mole)
VP: 1.88E-007 mm Hg (source: MPBPVP)
WS: 0.00236 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 8.28 (KowWin est)
Log Kaw used: -2.602 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.882
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7828
Biowin2 (Non-Linear Model) : 0.7583
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1848 (weeks )
Biowin4 (Primary Survey Model) : 4.0602 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6120
Biowin6 (MITI Non-Linear Model): 0.5391
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4963
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): 0.000452 Pa (3.39E-006 mm Hg)
Log Koa (Koawin est ): 10.882
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00664
Octanol/air (Koa) model: 0.0187
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.193
Mackay model : 0.347
Octanol/air (Koa) model: 0.599
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 184.5417 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 207.3416 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.696 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.619 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 39.000000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 60.000000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 0.705 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 0.458 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.27 (Junge-Pankow, Mackay avg)
0.599 (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 : 5.441E+004 L/kg (Kow method)
Log Koc: 4.736 (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) = 1.7651 days (HL = 58.23 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.677 (BCF = 475.6)
Log BAF Arnot-Gobas method (upper trophic) = 5.781 (BAF = 6.034e+005)
log Kow used: 8.28 (estimated)
Volatilization from Water:
Henry LC: 2.68E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 384.2 hours (16.01 days)
Half-Life from Model Lake : 4339 hours (180.8 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 0.047 0.468 1000
Water 23.9 360 1000
Soil 73.5 720 1000
Sediment 2.61 3.24e+003 0
Persistence Time: 473 hr