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CAS Number: 29314-16-7
SMILES : CCCC#CC#CCCCOC(=O)CC(C)C
CHEM :
MOL FOR: C15 H22 O2
MOL WT : 234.34
------------------------------ 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) = 5.30
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 308.77 (Adapted Stein & Brown method)
Melting Pt (deg C): 106.27 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000196 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0261 (Modified Grain method)
Subcooled liquid VP: 0.00122 mm Hg (25 deg C, Mod-Grain method)
: 0.163 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.8665
log Kow used: 5.30 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.6107 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.48E-004 atm-m3/mole (1.50E+001 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: 6.975E-005 atm-m3/mole (7.067E+000 Pa-m3/mole)
VP: 0.000196 mm Hg (source: MPBPVP)
WS: 0.867 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.30 (KowWin est)
Log Kaw used: -2.218 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.518
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8102
Biowin2 (Non-Linear Model) : 0.9773
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8215 (weeks )
Biowin4 (Primary Survey Model) : 3.7386 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6058
Biowin6 (MITI Non-Linear Model): 0.6775
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7593
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): 0.163 Pa (0.00122 mm Hg)
Log Koa (Koawin est ): 7.518
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.84E-005
Octanol/air (Koa) model: 8.09E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000666
Mackay model : 0.00147
Octanol/air (Koa) model: 0.000647
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 80.1418 E-12 cm3/molecule-sec
Half-Life = 0.133 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.602 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.006000 E-17 cm3/molecule-sec
Half-Life = 191.000 Days (at 7E11 mol/cm3)
Fraction sorbed to airborne particulates (phi):
0.00107 (Junge-Pankow, Mackay avg)
0.000647 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3620 L/kg (MCI method)
Log Koc: 3.559 (MCI method)
Koc : 6182 L/kg (Kow method)
Log Koc: 3.791 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 6.369E-003 L/mol-sec
Kb Half-Life at pH 8: 3.448 years
Kb Half-Life at pH 7: 34.482 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 3.161 (BCF = 1448 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5819 days (HL = 0.2619 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.031 (BCF = 107.4)
Log BAF Arnot-Gobas method (upper trophic) = 2.031 (BAF = 107.5)
log Kow used: 5.30 (estimated)
Volatilization from Water:
Henry LC: 0.000148 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7.618 hours
Half-Life from Model Lake : 211.5 hours (8.811 days)
Removal In Wastewater Treatment:
Total removal: 85.39 percent
Total biodegradation: 0.72 percent
Total sludge adsorption: 83.98 percent
Total to Air: 0.69 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.416 3.2 1000
Water 19.6 360 1000
Soil 77.8 720 1000
Sediment 2.2 3.24e+003 0
Persistence Time: 441 hr