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CAS Num: 000142-77-8
SMILES : O=C(OCCCC)CCCCCCCC=CCCCCCCCC
CHEM : 9-Octadecenoic acid (Z)-, butyl ester
MOL FOR: C22 H42 O2
MOL WT : 338.58
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 9.49
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 387.37 (Adapted Stein & Brown method)
Melting Pt (deg C): 107.16 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.68E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00224 (Modified Grain method)
MP (exp database): -26.5 deg C
BP (exp database): 227-228 @ 15 mm Hg deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 5.717e-005
log Kow used: 9.49 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 7.1376e-005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.36E-002 atm-m3/mole (3.40E+003 Pa-m3/mole)
Group Method: 2.08E-002 atm-m3/mole (2.11E+003 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: 1.309E-001 atm-m3/mole (1.326E+004 Pa-m3/mole)
VP: 1.68E-005 mm Hg (source: MPBPVP)
WS: 5.72E-005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 9.49 (KowWin est)
Log Kaw used: 0.138 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.352
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9774
Biowin2 (Non-Linear Model) : 0.9974
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1878 (weeks )
Biowin4 (Primary Survey Model) : 4.1263 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9019
Biowin6 (MITI Non-Linear Model): 0.9305
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5081
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): 0.00224 Pa (1.68E-005 mm Hg)
Log Koa (Koawin est ): 9.352
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00134
Octanol/air (Koa) model: 0.000552
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0461
Mackay model : 0.0968
Octanol/air (Koa) model: 0.0423
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 79.0676 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 86.6676 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.623 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.481 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):
0.0715 (Junge-Pankow, Mackay avg)
0.0423 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.873E+005 L/kg (MCI method)
Log Koc: 5.458 (MCI method)
Koc : 1.284E+006 L/kg (Kow method)
Log Koc: 6.109 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.417E-002 L/mol-sec
Kb Half-Life at pH 8: 331.881 days
Kb Half-Life at pH 7: 9.086 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.308 (BCF = 203.2 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.9179 days (HL = 8.277 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.787 (BCF = 6.122)
Log BAF Arnot-Gobas method (upper trophic) = 2.763 (BAF = 580)
log Kow used: 9.49 (estimated)
Volatilization from Water:
Henry LC: 0.0208 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.929 hours
Half-Life from Model Lake : 175.3 hours (7.306 days)
Removal In Wastewater Treatment:
Total removal: 94.04 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.25 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.133 1.28 1000
Water 24.4 360 1000
Soil 74.1 720 1000
Sediment 1.33 3.24e+003 0
Persistence Time: 462 hr