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CAS Number: 59231-34-4
SMILES : O=C(OCCCCCCCC(C)C)CCCCCCCC=CCCCCCCCC
CHEM : 9-Octadecenoic acid (Z)-, isodecyl ester
MOL FOR: C28 H54 O2
MOL WT : 422.74
------------------------------ 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) = 12.36
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 450.00 (Adapted Stein & Brown method)
Melting Pt (deg C): 151.75 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.51E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 3.35E-006 (Modified Grain method)
Subcooled liquid VP: 4.91E-007 mm Hg (25 deg C, Mod-Grain method)
: 6.55E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 6.127e-008
log Kow used: 12.36 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4.2274e-007 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.84E-001 atm-m3/mole (1.86E+004 Pa-m3/mole)
Group Method: 1.99E-001 atm-m3/mole (2.01E+004 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: 2.279E-001 atm-m3/mole (2.309E+004 Pa-m3/mole)
VP: 2.51E-008 mm Hg (source: MPBPVP)
WS: 6.13E-008 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 12.36 (KowWin est)
Log Kaw used: 0.876 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.484
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8289
Biowin2 (Non-Linear Model) : 0.9493
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7035 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7359 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7989
Biowin6 (MITI Non-Linear Model): 0.8585
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6844
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 6.55E-005 Pa (4.91E-007 mm Hg)
Log Koa (Koawin est ): 11.484
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0458
Octanol/air (Koa) model: 0.0748
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.623
Mackay model : 0.786
Octanol/air (Koa) model: 0.857
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 87.5375 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 95.1375 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.466 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.349 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):
0.705 (Junge-Pankow, Mackay avg)
0.857 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 8.854E+006 L/kg (MCI method)
Log Koc: 6.947 (MCI method)
Koc : 4.968E+007 L/kg (Kow method)
Log Koc: 7.696 (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 v3.01):
Log BCF from regression-based method = 1.497 (BCF = 31.37 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.7016 days (HL = 50.3 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.031 (BCF = 0.9319)
Log BAF Arnot-Gobas method (upper trophic) = 1.725 (BAF = 53.06)
log Kow used: 12.36 (estimated)
Volatilization from Water:
Henry LC: 0.199 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.104 hours
Half-Life from Model Lake : 195.4 hours (8.14 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 0.0528 1.23 1000
Water 17.6 900 1000
Soil 82.3 1.8e+003 1000
Sediment 0.0812 8.1e+003 0
Persistence Time: 1.07e+003 hr