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CAS Number: 74094-62-5
SMILES : CCCCCCCCCCC1OCC(O1)C
CHEM : 2-decyl-4-methyl-1,3-dioxolane
MOL FOR: C14 H28 O2
MOL WT : 228.38
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 4.95
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 286.59 (Adapted Stein & Brown method)
Melting Pt (deg C): 43.93 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00473 (Modified Grain method)
VP (Pa, 25 deg C) : 0.631 (Modified Grain method)
Subcooled liquid VP: 0.00704 mm Hg (25 deg C, Mod-Grain method)
: 0.938 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.848
log Kow used: 4.95 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.531 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.03E-004 atm-m3/mole (5.10E+001 Pa-m3/mole)
Group Method: 3.01E-004 atm-m3/mole (3.05E+001 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: 7.691E-004 atm-m3/mole (7.793E+001 Pa-m3/mole)
VP: 0.00473 mm Hg (source: MPBPVP)
WS: 1.85 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.95 (KowWin est)
Log Kaw used: -1.687 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.637
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.0525
Biowin2 (Non-Linear Model) : 0.0052
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9755 (weeks )
Biowin4 (Primary Survey Model) : 3.7678 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5258
Biowin6 (MITI Non-Linear Model): 0.4014
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0375
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): 0.939 Pa (0.00704 mm Hg)
Log Koa (Koawin est ): 6.637
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.2E-006
Octanol/air (Koa) model: 1.06E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000115
Mackay model : 0.000256
Octanol/air (Koa) model: 8.51E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 32.1779 E-12 cm3/molecule-sec
Half-Life = 0.332 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.989 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000186 (Junge-Pankow, Mackay avg)
8.51E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 863.3 L/kg (MCI method)
Log Koc: 2.936 (MCI method)
Koc : 3033 L/kg (Kow method)
Log Koc: 3.482 (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 = 1.557 (BCF = 36.08 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.2150 days (HL = 1.64 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.799 (BCF = 629.1)
Log BAF Arnot-Gobas method (upper trophic) = 2.804 (BAF = 637)
log Kow used: 4.95 (estimated)
Volatilization from Water:
Henry LC: 0.000503 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.301 hours
Half-Life from Model Lake : 162.7 hours (6.78 days)
Removal In Wastewater Treatment:
Total removal: 77.78 percent
Total biodegradation: 0.63 percent
Total sludge adsorption: 73.23 percent
Total to Air: 3.92 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.28 7.98 1000
Water 18.8 360 1000
Soil 79.4 720 1000
Sediment 0.582 3.24e+003 0
Persistence Time: 391 hr