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CAS Number: 5420-17-7
SMILES : O1C(COC(=O)CCCCCCCC=CCCCCCCCC)CCC1
CHEM :
MOL FOR: C23 H42 O3
MOL WT : 366.59
------------------------------ 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) = 8.54
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 417.81 (Adapted Stein & Brown method)
Melting Pt (deg C): 140.42 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.09E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 2.78E-005 (Modified Grain method)
Subcooled liquid VP: 3.06E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000407 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.0002514
log Kow used: 8.54 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0010888 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.18E-005 atm-m3/mole (2.21E+000 Pa-m3/mole)
Group Method: 6.00E-006 atm-m3/mole (6.08E-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: 4.010E-004 atm-m3/mole (4.063E+001 Pa-m3/mole)
VP: 2.09E-007 mm Hg (source: MPBPVP)
WS: 0.000251 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 8.54 (KowWin est)
Log Kaw used: -3.050 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.590
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5083
Biowin2 (Non-Linear Model) : 0.5737
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8189 (weeks )
Biowin4 (Primary Survey Model) : 3.8071 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7924
Biowin6 (MITI Non-Linear Model): 0.7991
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2756
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): 0.000408 Pa (3.06E-006 mm Hg)
Log Koa (Koawin est ): 11.590
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00735
Octanol/air (Koa) model: 0.0955
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.21
Mackay model : 0.37
Octanol/air (Koa) model: 0.884
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 95.7595 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 103.3595 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.340 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.242 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):
0.29 (Junge-Pankow, Mackay avg)
0.884 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.31E+005 L/kg (MCI method)
Log Koc: 5.117 (MCI method)
Koc : 3.109E+005 L/kg (Kow method)
Log Koc: 5.493 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 6.204E-002 L/mol-sec
Kb Half-Life at pH 8: 129.295 days
Kb Half-Life at pH 7: 3.540 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.774 (BCF = 594.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.5042 days (HL = 3.193 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.276 (BCF = 18.88)
Log BAF Arnot-Gobas method (upper trophic) = 2.533 (BAF = 341.4)
log Kow used: 8.54 (estimated)
Volatilization from Water:
Henry LC: 2.18E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 53.38 hours (2.224 days)
Half-Life from Model Lake : 742.8 hours (30.95 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 0.114 1.18 1000
Water 23 360 1000
Soil 72 720 1000
Sediment 4.82 3.24e+003 0
Persistence Time: 486 hr