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CAS Number: 30606-27-0
SMILES : CCCCCC=CCC=CCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCC=CCC=CCCCCC
CHEM :
MOL FOR: C39 H68 O5
MOL WT : 616.97
------------------------------ 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) = 14.21
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 641.22 (Adapted Stein & Brown method)
Melting Pt (deg C): 248.52 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.7E-017 (Modified Grain method)
VP (Pa, 25 deg C) : 3.6E-015 (Modified Grain method)
Subcooled liquid VP: 7.25E-015 mm Hg (25 deg C, Mod-Grain method)
: 9.66E-013 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.931e-010
log Kow used: 14.21 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6.1697e-007 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.39E-007 atm-m3/mole (1.41E-002 Pa-m3/mole)
Group Method: 4.77E-010 atm-m3/mole (4.83E-005 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: 7.478E-008 atm-m3/mole (7.577E-003 Pa-m3/mole)
VP: 2.7E-017 mm Hg (source: MPBPVP)
WS: 2.93E-010 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 14.21 (KowWin est)
Log Kaw used: -5.245 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 19.455
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1778
Biowin2 (Non-Linear Model) : 0.9993
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8728 (weeks )
Biowin4 (Primary Survey Model) : 4.0831 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.0097
Biowin6 (MITI Non-Linear Model): 0.8749
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4397
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): 9.67E-013 Pa (7.25E-015 mm Hg)
Log Koa (Koawin est ): 19.455
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.1E+006
Octanol/air (Koa) model: 7E+006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 265.8854 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 296.2854 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 28.964 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 25.992 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 = 31.735 Min (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 20.628 Min (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 9.24E+007 L/kg (MCI method)
Log Koc: 7.966 (MCI method)
Koc : 1.748E+008 L/kg (Kow method)
Log Koc: 8.242 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 8.345E-002 L/mol-sec
Kb Half-Life at pH 8: 96.126 days
Kb Half-Life at pH 7: 2.632 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.590 (BCF = 3.888 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.4533 days (HL = 28.4 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8933)
Log BAF Arnot-Gobas method (upper trophic) = 0.050 (BAF = 1.123)
log Kow used: 14.21 (estimated)
Volatilization from Water:
Henry LC: 4.77E-010 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 3.049E+006 hours (1.27E+005 days)
Half-Life from Model Lake : 3.326E+007 hours (1.386E+006 days)
Removal In Wastewater Treatment:
Total removal: 94.04 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.26 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 0.0347 0.342 1000
Water 24.5 360 1000
Soil 75.4 720 1000
Sediment 0.00826 3.24e+003 0
Persistence Time: 465 hr