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CAS Number: 5255-04-9
SMILES : CC(=CCCC(=CC(=O)OC)C)CCC1C(O1)(C)C
CHEM :
MOL FOR: C16 H26 O3
MOL WT : 266.38
------------------------------ 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) = 4.89
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 320.43 (Adapted Stein & Brown method)
Melting Pt (deg C): 69.39 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00025 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0334 (Modified Grain method)
Subcooled liquid VP: 0.000655 mm Hg (25 deg C, Mod-Grain method)
: 0.0874 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.287
log Kow used: 4.89 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 16.083 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Epoxides, mono
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.93E-006 atm-m3/mole (4.99E-001 Pa-m3/mole)
Group Method: 1.54E-007 atm-m3/mole (1.56E-002 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: 6.808E-005 atm-m3/mole (6.899E+000 Pa-m3/mole)
VP: 0.00025 mm Hg (source: MPBPVP)
WS: 1.29 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.89 (KowWin est)
Log Kaw used: -3.696 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.586
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2636
Biowin2 (Non-Linear Model) : 0.1362
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5299 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5292 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5570
Biowin6 (MITI Non-Linear Model): 0.3354
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0150
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): 0.0873 Pa (0.000655 mm Hg)
Log Koa (Koawin est ): 8.586
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.44E-005
Octanol/air (Koa) model: 9.46E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00124
Mackay model : 0.00274
Octanol/air (Koa) model: 0.00751
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 124.6350 E-12 cm3/molecule-sec
Half-Life = 0.086 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.030 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 50.393749 E-17 cm3/molecule-sec
Half-Life = 0.023 Days (at 7E11 mol/cm3)
Half-Life = 32.747 Min
Fraction sorbed to airborne particulates (phi):
0.00199 (Junge-Pankow, Mackay avg)
0.00751 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1105 L/kg (MCI method)
Log Koc: 3.043 (MCI method)
Koc : 2977 L/kg (Kow method)
Log Koc: 3.474 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 6.604E-003 L/mol-sec
Kb Half-Life at pH 8: 3.326 years
Kb Half-Life at pH 7: 33.258 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Total Ka (acid-catalyzed) at 25 deg C : 1.447E+000 L/mol-sec
Ka Half-Life at pH 7: 55.430 days
(Total Ka applies to epoxide(s) only)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.891 (BCF = 777.9 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2681 days (HL = 0.5394 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.343 (BCF = 220)
Log BAF Arnot-Gobas method (upper trophic) = 2.343 (BAF = 220.3)
log Kow used: 4.89 (estimated)
Volatilization from Water:
Henry LC: 4.93E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 195.5 hours (8.146 days)
Half-Life from Model Lake : 2270 hours (94.56 days)
Removal In Wastewater Treatment:
Total removal: 73.94 percent
Total biodegradation: 0.65 percent
Total sludge adsorption: 73.23 percent
Total to Air: 0.06 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0205 0.431 1000
Water 18 900 1000
Soil 80.9 1.8e+003 1000
Sediment 1.1 8.1e+003 0
Persistence Time: 1.04e+003 hr