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CAS Num: 000502-26-1
SMILES : O=C(OC1CCCCCCCCCCCCCC)CC1
CHEM : 2(3H)-FURANONE, DIHYDRO-5-TETRADECYL-
MOL FOR: C18 H34 O2
MOL WT : 282.47
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 6.50
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 384.22 (Adapted Stein & Brown method)
Melting Pt (deg C): 87.47 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.03E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000671 (Modified Grain method)
Subcooled liquid VP: 2E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00267 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.04395
log Kow used: 6.50 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0060705 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.42E-003 atm-m3/mole (5.49E+002 Pa-m3/mole)
Group Method: 3.79E-003 atm-m3/mole (3.84E+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: 4.254E-005 atm-m3/mole (4.310E+000 Pa-m3/mole)
VP: 5.03E-006 mm Hg (source: MPBPVP)
WS: 0.044 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.50 (KowWin est)
Log Kaw used: -0.654 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.154
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8957
Biowin2 (Non-Linear Model) : 0.9928
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0135 (weeks )
Biowin4 (Primary Survey Model) : 3.9382 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9102
Biowin6 (MITI Non-Linear Model): 0.9407
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7479
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): 0.00267 Pa (2E-005 mm Hg)
Log Koa (Koawin est ): 7.154
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00113
Octanol/air (Koa) model: 3.5E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.039
Mackay model : 0.0826
Octanol/air (Koa) model: 0.00028
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 22.4104 E-12 cm3/molecule-sec
Half-Life = 0.477 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.727 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0608 (Junge-Pankow, Mackay avg)
0.00028 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.661E+004 L/kg (MCI method)
Log Koc: 4.425 (MCI method)
Koc : 2.85E+004 L/kg (Kow method)
Log Koc: 4.455 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.579 (BCF = 379.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2267 days (HL = 0.5934 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.180 (BCF = 151.4)
Log BAF Arnot-Gobas method (upper trophic) = 2.204 (BAF = 159.8)
log Kow used: 6.50 (estimated)
Volatilization from Water:
Henry LC: 0.00379 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.975 hours
Half-Life from Model Lake : 162.5 hours (6.769 days)
Removal In Wastewater Treatment:
Total removal: 93.58 percent
Total biodegradation: 0.76 percent
Total sludge adsorption: 91.92 percent
Total to Air: 0.90 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.42 11.5 1000
Water 14.4 360 1000
Soil 74.7 720 1000
Sediment 9.51 3.24e+003 0
Persistence Time: 462 hr