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CAS Number: 155551-18-1
SMILES : CCCCCCCC=CCC#CC#CC(C=C)OC(=O)CCCCCCCC=CCC=CCCCCC
CHEM :
MOL FOR: C35 H54 O2
MOL WT : 506.82
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 14.34
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 554.32 (Adapted Stein & Brown method)
Melting Pt (deg C): 237.97 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.65E-012 (Modified Grain method)
VP (Pa, 25 deg C) : 7.54E-010 (Modified Grain method)
Subcooled liquid VP: 1.13E-009 mm Hg (25 deg C, Mod-Grain method)
: 1.5E-007 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3.702e-010
log Kow used: 14.34 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.0682e-007 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.17E-002 atm-m3/mole (2.19E+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: 1.018E-002 atm-m3/mole (1.031E+003 Pa-m3/mole)
VP: 5.65E-012 mm Hg (source: MPBPVP)
WS: 3.7E-010 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 14.34 (KowWin est)
Log Kaw used: -0.052 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.392
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8973
Biowin2 (Non-Linear Model) : 0.9728
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8161 (weeks )
Biowin4 (Primary Survey Model) : 3.8836 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4928
Biowin6 (MITI Non-Linear Model): 0.2136
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1204
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): 1.51E-007 Pa (1.13E-009 mm Hg)
Log Koa (Koawin est ): 14.392
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 19.9
Octanol/air (Koa) model: 60.5
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.999
Mackay model : 0.999
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 292.6503 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 315.4503 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 26.315 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 24.413 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 40.206001 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 61.206001 E-17 cm3/molecule-sec [Trans-]
Half-Life = 41.045 Min (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 26.962 Min (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.999 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 6.476E+008 L/kg (MCI method)
Log Koc: 8.811 (MCI method)
Koc : 6.186E+008 L/kg (Kow method)
Log Koc: 8.791 (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 v3.01):
Log BCF from regression-based method = 0.529 (BCF = 3.384 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 2.5252 days (HL = 335.1 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.048 (BCF = 0.8947)
Log BAF Arnot-Gobas method (upper trophic) = 0.882 (BAF = 7.617)
log Kow used: 14.34 (estimated)
Volatilization from Water:
Henry LC: 0.0217 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.358 hours
Half-Life from Model Lake : 214.5 hours (8.937 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 0.0388 0.384 1000
Water 24.5 360 1000
Soil 75.4 720 1000
Sediment 0.0428 3.24e+003 0
Persistence Time: 466 hr