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CAS Number: 626-68-6
SMILES : O(CCC1)C(O1)C
CHEM : 1,3-DIOXANE, 2-METHYL-
MOL FOR: C5 H10 O2
MOL WT : 102.13
------------------------------ 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) = 0.60
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 119.53 (Adapted Stein & Brown method)
Melting Pt (deg C): -55.20 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 19.2 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 2.56E+003 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3.532e+004
log Kow used: 0.60 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.6585e+005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.93E-005 atm-m3/mole (3.98E+000 Pa-m3/mole)
Group Method: 8.10E-006 atm-m3/mole (8.21E-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: 7.305E-005 atm-m3/mole (7.402E+000 Pa-m3/mole)
VP: 19.2 mm Hg (source: MPBPVP)
WS: 3.53E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.60 (KowWin est)
Log Kaw used: -2.794 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.394
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.0042
Biowin2 (Non-Linear Model) : 0.0050
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9561 (weeks )
Biowin4 (Primary Survey Model) : 3.6809 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4833
Biowin6 (MITI Non-Linear Model): 0.4906
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0786
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): 2.4E+003 Pa (18 mm Hg)
Log Koa (Koawin est ): 3.394
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.25E-009
Octanol/air (Koa) model: 6.08E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.51E-008
Mackay model : 1E-007
Octanol/air (Koa) model: 4.87E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 23.2447 E-12 cm3/molecule-sec
Half-Life = 0.460 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.522 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
7.26E-008 (Junge-Pankow, Mackay avg)
4.87E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4.225 L/kg (MCI method)
Log Koc: 0.626 (MCI method)
Koc : 11.91 L/kg (Kow method)
Log Koc: 1.076 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.1142 days (HL = 0.07689 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.084 (BCF = 1.212)
Log BAF Arnot-Gobas method (upper trophic) = 0.084 (BAF = 1.212)
log Kow used: 0.60 (estimated)
Volatilization from Water:
Henry LC: 3.93E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 16.09 hours
Half-Life from Model Lake : 260.2 hours (10.84 days)
Removal In Wastewater Treatment:
Total removal: 3.92 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.74 percent
Total to Air: 2.09 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.12 11 1000
Water 44.6 360 1000
Soil 53.2 720 1000
Sediment 0.0896 3.24e+003 0
Persistence Time: 298 hr