SMILES : O(CC(O1)C)C1C(C)C
CHEM : 1,3-Dioxolane, 4-methyl-2-(1-methylethyl)-
CAS NUM: 067879-60-1
MOL FOR: C7 H14 O2
MOL WT : 130.19
------------------------------ EPI SUMMARY (v3.20) --------------------------
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) = 1.44
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 142.71 (Adapted Stein & Brown method)
Melting Pt (deg C): -45.02 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.08 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 5444
log Kow used: 1.44 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 19373 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 6.93E-005 atm-m3/mole
Group Method: 3.22E-005 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 2.228E-004 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.44 (KowWin est)
Log Kaw used: -2.548 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.988
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.0092
Biowin2 (Non-Linear Model) : 0.0033
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8941 (weeks )
Biowin4 (Primary Survey Model) : 3.6404 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3229
Biowin6 (MITI Non-Linear Model): 0.1808
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1241
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): 869 Pa (6.52 mm Hg)
Log Koa (Koawin est ): 3.988
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.45E-009
Octanol/air (Koa) model: 2.39E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.25E-007
Mackay model : 2.76E-007
Octanol/air (Koa) model: 1.91E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 22.2782 E-12 cm3/molecule-sec
Half-Life = 0.480 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.761 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 2E-007 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 2.125
Log Koc: 0.327
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 0.406 (BCF = 2.548)
log Kow used: 1.44 (estimated)
Volatilization from Water:
Henry LC: 6.93E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 17.79 hours
Half-Life from Model Lake : 213.5 hours (8.897 days)
Removal In Wastewater Treatment:
Total removal: 5.42 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.81 percent
Total to Air: 3.52 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.39 11.5 1000
Water 40.1 360 1000
Soil 57.4 720 1000
Sediment 0.0925 3.24e+003 0
Persistence Time: 294 hr