This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Num: 061920-45-4
SMILES : O(CC(C(O1)C(C)C)(C)C)C1(C)C
CHEM : 1,3-Dioxane, 2,2,5,5-tetramethyl-4-(1-methylethyl)-
MOL FOR: C11 H22 O2
MOL WT : 186.30
------------------------------ 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) = 3.96
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 200.71 (Adapted Stein & Brown method)
Melting Pt (deg C): 14.47 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.5 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 66.7 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 21.41
log Kow used: 3.96 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 239.08 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.15E-004 atm-m3/mole (2.18E+001 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 5.725E-003 atm-m3/mole (5.801E+002 Pa-m3/mole)
VP: 0.5 mm Hg (source: MPBPVP)
WS: 21.4 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.96 (KowWin est)
Log Kaw used: -2.056 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.016
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.4037
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3459 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2526 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2800
Biowin6 (MITI Non-Linear Model): 0.1048
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.0707
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): 61.3 Pa (0.46 mm Hg)
Log Koa (Koawin est ): 6.016
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.89E-008
Octanol/air (Koa) model: 2.55E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.77E-006
Mackay model : 3.91E-006
Octanol/air (Koa) model: 2.04E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 28.9188 E-12 cm3/molecule-sec
Half-Life = 0.370 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.438 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
2.84E-006 (Junge-Pankow, Mackay avg)
2.04E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 71.09 L/kg (MCI method)
Log Koc: 1.852 (MCI method)
Koc : 859.6 L/kg (Kow method)
Log Koc: 2.934 (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 = 2.278 (BCF = 189.6 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0537 days (HL = 0.8836 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.428 (BCF = 268)
Log BAF Arnot-Gobas method (upper trophic) = 2.428 (BAF = 268.1)
log Kow used: 3.96 (estimated)
Volatilization from Water:
Henry LC: 0.000215 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.11 hours
Half-Life from Model Lake : 170.2 hours (7.091 days)
Removal In Wastewater Treatment:
Total removal: 33.97 percent
Total biodegradation: 0.29 percent
Total sludge adsorption: 26.96 percent
Total to Air: 6.73 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.51 8.88 1000
Water 26.8 900 1000
Soil 71.6 1.8e+003 1000
Sediment 0.142 8.1e+003 0
Persistence Time: 480 hr