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CAS Number:
SMILES : CC(=O)OC(C)(CCCC(C)CCCC(C)CCCC(C)C)C=C
CHEM :
MOL FOR: C22 H42 O2
MOL WT : 338.58
------------------------------ 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) = 9.24
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 350.35 (Adapted Stein & Brown method)
Melting Pt (deg C): 76.72 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.18E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00557 (Modified Grain method)
Subcooled liquid VP: 0.000129 mm Hg (25 deg C, Mod-Grain method)
: 0.0173 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 9.403e-005
log Kow used: 9.24 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.00038675 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 : 2.84E-002 atm-m3/mole (2.88E+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: 1.980E-001 atm-m3/mole (2.007E+004 Pa-m3/mole)
VP: 4.18E-005 mm Hg (source: MPBPVP)
WS: 9.4E-005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 9.24 (KowWin est)
Log Kaw used: 0.065 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.175
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5766
Biowin2 (Non-Linear Model) : 0.6358
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3790 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4348 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4300
Biowin6 (MITI Non-Linear Model): 0.3463
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2879
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): 0.0172 Pa (0.000129 mm Hg)
Log Koa (Koawin est ): 9.175
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000174
Octanol/air (Koa) model: 0.000367
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00626
Mackay model : 0.0138
Octanol/air (Koa) model: 0.0285
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 48.1522 E-12 cm3/molecule-sec
Half-Life = 0.222 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.666 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec
Half-Life = 6.549 Days (at 7E11 mol/cm3)
Fraction sorbed to airborne particulates (phi):
0.01 (Junge-Pankow, Mackay avg)
0.0285 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.354E+005 L/kg (MCI method)
Log Koc: 5.132 (MCI method)
Koc : 9.342E+005 L/kg (Kow method)
Log Koc: 5.970 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 5.094E-003 L/mol-sec
Kb Half-Life at pH 8: 4.311 years
Kb Half-Life at pH 7: 43.111 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.432 (BCF = 270.3 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.7855 days (HL = 6.103 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.893 (BCF = 7.82)
Log BAF Arnot-Gobas method (upper trophic) = 2.654 (BAF = 450.7)
log Kow used: 9.24 (estimated)
Volatilization from Water:
Henry LC: 0.0284 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.916 hours
Half-Life from Model Lake : 175.2 hours (7.299 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 0.254 5.16 1000
Water 18.5 900 1000
Soil 79.5 1.8e+003 1000
Sediment 1.7 8.1e+003 0
Persistence Time: 997 hr