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CAS Number: 74094-60-3
SMILES : CCCCC1OCC(O1)C
CHEM : 2-butyl-4-methyl-1,3-dioxolane
MOL FOR: C8 H16 O2
MOL WT : 144.22
------------------------------ 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) = 2.00
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 177.39 (Adapted Stein & Brown method)
Melting Pt (deg C): -21.76 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.49 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 199 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1571
log Kow used: 2.00 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3718.5 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.20E-005 atm-m3/mole (9.32E+000 Pa-m3/mole)
Group Method: 3.79E-005 atm-m3/mole (3.84E+000 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: 1.800E-004 atm-m3/mole (1.824E+001 Pa-m3/mole)
VP: 1.49 mm Hg (source: MPBPVP)
WS: 1.57E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.00 (KowWin est)
Log Kaw used: -2.425 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.425
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.0926
Biowin2 (Non-Linear Model) : 0.0171
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1615 (weeks )
Biowin4 (Primary Survey Model) : 3.8893 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4797
Biowin6 (MITI Non-Linear Model): 0.3666
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1184
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): 181 Pa (1.36 mm Hg)
Log Koa (Koawin est ): 4.425
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.65E-008
Octanol/air (Koa) model: 6.53E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.98E-007
Mackay model : 1.32E-006
Octanol/air (Koa) model: 5.23E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 23.6996 E-12 cm3/molecule-sec
Half-Life = 0.451 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.416 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
9.61E-007 (Junge-Pankow, Mackay avg)
5.23E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 23.56 L/kg (MCI method)
Log Koc: 1.372 (MCI method)
Koc : 70.82 L/kg (Kow method)
Log Koc: 1.850 (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 = 0.987 (BCF = 9.714 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6200 days (HL = 0.2399 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.990 (BCF = 9.765)
Log BAF Arnot-Gobas method (upper trophic) = 0.990 (BAF = 9.765)
log Kow used: 2.00 (estimated)
Volatilization from Water:
Henry LC: 9.2E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 8.868 hours
Half-Life from Model Lake : 197.4 hours (8.227 days)
Removal In Wastewater Treatment:
Total removal: 6.69 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.07 percent
Total to Air: 4.52 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.2 10.8 1000
Water 35.3 360 1000
Soil 62.4 720 1000
Sediment 0.0994 3.24e+003 0
Persistence Time: 307 hr