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CAS Number: 140-04-5
SMILES : O=C(OC(CCCCCC)CC=CCCCCCCCC(=O)OCCCC)C
CHEM : 9-Octadecenoic acid, 12-(acetyloxy)-, butyl ester, R-(Z) -
MOL FOR: C24 H44 O4
MOL WT : 396.62
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 8.96
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 412.99 (Adapted Stein & Brown method)
Melting Pt (deg C): 39.30 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.98E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000397 (Modified Grain method)
Subcooled liquid VP: 4.01E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000535 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 7.219e-005
log Kow used: 8.96 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.00015319 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.99E-005 atm-m3/mole (8.10E+000 Pa-m3/mole)
Group Method: 1.28E-005 atm-m3/mole (1.30E+000 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: 2.154E-002 atm-m3/mole (2.183E+003 Pa-m3/mole)
VP: 2.98E-006 mm Hg (source: MPBPVP)
WS: 7.22E-005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 8.96 (KowWin est)
Log Kaw used: -2.486 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.446
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1239
Biowin2 (Non-Linear Model) : 0.9999
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1998 (weeks )
Biowin4 (Primary Survey Model) : 4.2716 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9733
Biowin6 (MITI Non-Linear Model): 0.9456
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4086
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): 0.000535 Pa (4.01E-006 mm Hg)
Log Koa (Koawin est ): 11.446
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00561
Octanol/air (Koa) model: 0.0685
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.169
Mackay model : 0.31
Octanol/air (Koa) model: 0.846
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 82.3928 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 89.9928 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.558 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.426 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):
0.239 (Junge-Pankow, Mackay avg)
0.846 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.24E+005 L/kg (MCI method)
Log Koc: 5.093 (MCI method)
Koc : 5.623E+005 L/kg (Kow method)
Log Koc: 5.750 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 5.316E-002 L/mol-sec
Kb Half-Life at pH 8: 150.908 days
Kb Half-Life at pH 7: 4.132 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.569 (BCF = 370.7 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1256 days (HL = 0.7489 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.403 (BCF = 2.531)
Log BAF Arnot-Gobas method (upper trophic) = 0.647 (BAF = 4.436)
log Kow used: 8.96 (estimated)
Volatilization from Water:
Henry LC: 1.28E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 93.13 hours (3.88 days)
Half-Life from Model Lake : 1183 hours (49.29 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 0.125 1.26 1000
Water 24 360 1000
Soil 74 720 1000
Sediment 1.88 3.24e+003 0
Persistence Time: 472 hr