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CAS Num: 063393-93-1
SMILES : CCCCCCCCC=CCCCCCCCC(=O)OC(C)C
CHEM : Fatty acids, lanolin, iso-Pr esters
MOL FOR: C21 H40 O2
MOL WT : 324.55
------------------------------ 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) = 8.92
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 368.77 (Adapted Stein & Brown method)
Melting Pt (deg C): 88.59 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.15E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00154 (Modified Grain method)
Subcooled liquid VP: 4.71E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00628 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.0002104
log Kow used: 8.92 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.00039486 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.53E-002 atm-m3/mole (2.56E+003 Pa-m3/mole)
Group Method: 2.45E-002 atm-m3/mole (2.48E+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: 2.334E-002 atm-m3/mole (2.365E+003 Pa-m3/mole)
VP: 1.15E-005 mm Hg (source: MPBPVP)
WS: 0.00021 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 8.92 (KowWin est)
Log Kaw used: 0.015 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.905
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8756
Biowin2 (Non-Linear Model) : 0.9869
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9205 (weeks )
Biowin4 (Primary Survey Model) : 3.8775 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7451
Biowin6 (MITI Non-Linear Model): 0.8363
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5025
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): 0.00628 Pa (4.71E-005 mm Hg)
Log Koa (Koawin est ): 8.905
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000478
Octanol/air (Koa) model: 0.000197
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.017
Mackay model : 0.0368
Octanol/air (Koa) model: 0.0155
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 77.9389 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 85.5389 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.647 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.501 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):
0.0269 (Junge-Pankow, Mackay avg)
0.0155 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.326E+005 L/kg (MCI method)
Log Koc: 5.123 (MCI method)
Koc : 6.215E+005 L/kg (Kow method)
Log Koc: 5.793 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.141E-002 L/mol-sec
Kb Half-Life at pH 8: 1.026 years
Kb Half-Life at pH 7: 10.259 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.585 (BCF = 384.2 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.7275 days (HL = 5.34 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.123 (BCF = 13.29)
Log BAF Arnot-Gobas method (upper trophic) = 2.794 (BAF = 622.9)
log Kow used: 8.92 (estimated)
Volatilization from Water:
Henry LC: 0.0245 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.881 hours
Half-Life from Model Lake : 171.6 hours (7.149 days)
Removal In Wastewater Treatment:
Total removal: 94.04 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.24 percent
Total to Air: 0.02 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.14 1.29 1000
Water 24.3 360 1000
Soil 73.4 720 1000
Sediment 2.23 3.24e+003 0
Persistence Time: 457 hr