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CAS Number: 59599-61-0
SMILES : CCCCCC=CC(=O)OCc1cnc(c(c1COC(=O)C=CCCCCC)O)C
CHEM :
MOL FOR: C24 H35 N1 O5
MOL WT : 417.55
------------------------------ 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) = 6.51
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 489.96 (Adapted Stein & Brown method)
Melting Pt (deg C): 191.20 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.21E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 1.62E-008 (Modified Grain method)
Subcooled liquid VP: 6.71E-009 mm Hg (25 deg C, Mod-Grain method)
: 8.95E-007 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.00656
log Kow used: 6.51 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0061221 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.68E-014 atm-m3/mole (3.73E-009 Pa-m3/mole)
Group Method: 2.81E-016 atm-m3/mole (2.85E-011 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: 1.013E-008 atm-m3/mole (1.027E-003 Pa-m3/mole)
VP: 1.21E-010 mm Hg (source: MPBPVP)
WS: 0.00656 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.51 (KowWin est)
Log Kaw used: -11.823 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 18.333
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1299
Biowin2 (Non-Linear Model) : 0.9998
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9209 (weeks )
Biowin4 (Primary Survey Model) : 4.1938 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5473
Biowin6 (MITI Non-Linear Model): 0.3014
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5389
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): 8.95E-007 Pa (6.71E-009 mm Hg)
Log Koa (Koawin est ): 18.333
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.35
Octanol/air (Koa) model: 5.28E+005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.992
Mackay model : 0.996
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 76.7961 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 82.1161 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.671 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.563 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 2.275000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 1.007 Days (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 12.090 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.994 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.428E+005 L/kg (MCI method)
Log Koc: 5.155 (MCI method)
Koc : 5.47E+004 L/kg (Kow method)
Log Koc: 4.738 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 5.917E-002 L/mol-sec
Kb Half-Life at pH 8: 135.566 days
Kb Half-Life at pH 7: 3.712 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.588 (BCF = 387.6 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.6711 days (HL = 0.002132 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.897 (BCF = 7.885)
Log BAF Arnot-Gobas method (upper trophic) = 0.897 (BAF = 7.886)
log Kow used: 6.51 (estimated)
Volatilization from Water:
Henry LC: 2.81E-016 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 4.258E+012 hours (1.774E+011 days)
Half-Life from Model Lake : 4.645E+013 hours (1.935E+012 days)
Removal In Wastewater Treatment:
Total removal: 93.45 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 92.67 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 6.1e-007 2.94 1000
Water 9.43 360 1000
Soil 61.6 720 1000
Sediment 29 3.24e+003 0
Persistence Time: 1.07e+003 hr