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CAS Num: 008002-13-9
SMILES : O=COC(COC(=O)(C(CCCCCCC=CCCCCCCCC)CL))COC=O
CHEM : Rape oil
MOL FOR: C23 H39 CL1 O6
MOL WT : 447.02
------------------------------ 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) = 7.09
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 447.46 (Adapted Stein & Brown method)
Melting Pt (deg C): 112.19 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.87E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 1.05E-005 (Modified Grain method)
Subcooled liquid VP: 5.68E-007 mm Hg (25 deg C, Mod-Grain method)
: 7.58E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.001367
log Kow used: 7.09 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0015024 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
beta-Halo Ester
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.47E-008 atm-m3/mole (9.59E-003 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 3.386E-005 atm-m3/mole (3.431E+000 Pa-m3/mole)
VP: 7.87E-008 mm Hg (source: MPBPVP)
WS: 0.00137 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.09 (KowWin est)
Log Kaw used: -5.412 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.502
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0543
Biowin2 (Non-Linear Model) : 0.9999
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7571 (weeks )
Biowin4 (Primary Survey Model) : 4.0581 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.0672
Biowin6 (MITI Non-Linear Model): 0.9334
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8508
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): 7.57E-005 Pa (5.68E-007 mm Hg)
Log Koa (Koawin est ): 12.502
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0396
Octanol/air (Koa) model: 0.78
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.589
Mackay model : 0.76
Octanol/air (Koa) model: 0.984
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 81.1088 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 88.7088 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.582 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.447 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):
0.674 (Junge-Pankow, Mackay avg)
0.984 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4.398E+005 L/kg (MCI method)
Log Koc: 5.643 (MCI method)
Koc : 5.195E+004 L/kg (Kow method)
Log Koc: 4.716 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 5.367E+001 L/mol-sec
Kb Half-Life at pH 8: 3.588 hours
Kb Half-Life at pH 7: 1.495 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 3.483 (BCF = 3039 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.9674 days (HL = 0.01078 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.617 (BCF = 4.14)
Log BAF Arnot-Gobas method (upper trophic) = 0.617 (BAF = 4.141)
log Kow used: 7.09 (estimated)
Volatilization from Water:
Henry LC: 9.47E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.307E+004 hours (544.7 days)
Half-Life from Model Lake : 1.428E+005 hours (5950 days)
Removal In Wastewater Treatment:
Total removal: 93.88 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.10 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 0.0639 1.27 1000
Water 8.83 360 1000
Soil 40.6 720 1000
Sediment 50.5 3.24e+003 0
Persistence Time: 890 hr