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CAS Number: 629-58-3
SMILES : CCCCCCCCCCCCCCCOC(=O)C
CHEM :
MOL FOR: C17 H34 O2
MOL WT : 270.46
------------------------------ 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) = 7.25
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 324.49 (Adapted Stein & Brown method)
Melting Pt (deg C): 63.16 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000232 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0309 (Modified Grain method)
Subcooled liquid VP: 0.000527 mm Hg (25 deg C, Mod-Grain method)
: 0.0702 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.01172
log Kow used: 7.25 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.012481 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.26E-003 atm-m3/mole (9.38E+002 Pa-m3/mole)
Group Method: 1.41E-002 atm-m3/mole (1.43E+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: 7.044E-003 atm-m3/mole (7.138E+002 Pa-m3/mole)
VP: 0.000232 mm Hg (source: MPBPVP)
WS: 0.0117 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.25 (KowWin est)
Log Kaw used: -0.422 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.672
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9014
Biowin2 (Non-Linear Model) : 0.9939
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0400 (weeks )
Biowin4 (Primary Survey Model) : 3.9556 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9439
Biowin6 (MITI Non-Linear Model): 0.9614
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8949
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): 0.0703 Pa (0.000527 mm Hg)
Log Koa (Koawin est ): 7.672
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.27E-005
Octanol/air (Koa) model: 1.15E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00154
Mackay model : 0.0034
Octanol/air (Koa) model: 0.000922
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 20.1530 E-12 cm3/molecule-sec
Half-Life = 0.531 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.369 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00247 (Junge-Pankow, Mackay avg)
0.000922 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.366E+004 L/kg (MCI method)
Log Koc: 4.135 (MCI method)
Koc : 7.408E+004 L/kg (Kow method)
Log Koc: 4.870 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 4.568E-002 L/mol-sec
Kb Half-Life at pH 8: 175.623 days
Kb Half-Life at pH 7: 4.808 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 3.406 (BCF = 2545 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0996 days (HL = 1.258 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.047 (BCF = 111.4)
Log BAF Arnot-Gobas method (upper trophic) = 2.353 (BAF = 225.3)
log Kow used: 7.25 (estimated)
Volatilization from Water:
Henry LC: 0.0141 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.746 hours
Half-Life from Model Lake : 156.9 hours (6.54 days)
Removal In Wastewater Treatment:
Total removal: 94.02 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 92.66 percent
Total to Air: 0.58 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.9 12.7 1000
Water 19.8 360 1000
Soil 74.1 720 1000
Sediment 4.26 3.24e+003 0
Persistence Time: 396 hr