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CAS Num: 080480-24-6
SMILES : CC1(COC(OC1)C(CCC)C)CCC
CHEM : 1,3-Dioxane, 5-methyl-2-(1-methylbutyl)-5-propyl-
MOL FOR: C13 H26 O2
MOL WT : 214.35
------------------------------ 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) = 4.35
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 253.14 (Adapted Stein & Brown method)
Melting Pt (deg C): 31.22 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0326 (Modified Grain method)
VP (Pa, 25 deg C) : 4.34 (Modified Grain method)
Subcooled liquid VP: 0.037 mm Hg (25 deg C, Mod-Grain method)
: 4.93 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 7.17
log Kow used: 4.35 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 45.158 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.79E-004 atm-m3/mole (3.84E+001 Pa-m3/mole)
Group Method: 1.86E-004 atm-m3/mole (1.88E+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: 1.282E-003 atm-m3/mole (1.299E+002 Pa-m3/mole)
VP: 0.0326 mm Hg (source: MPBPVP)
WS: 7.17 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.35 (KowWin est)
Log Kaw used: -1.810 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.160
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.2332
Biowin2 (Non-Linear Model) : 0.0002
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4960 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3656 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3455
Biowin6 (MITI Non-Linear Model): 0.1918
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5934
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): 4.93 Pa (0.037 mm Hg)
Log Koa (Koawin est ): 6.160
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.08E-007
Octanol/air (Koa) model: 3.55E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.2E-005
Mackay model : 4.86E-005
Octanol/air (Koa) model: 2.84E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 31.4770 E-12 cm3/molecule-sec
Half-Life = 0.340 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.078 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
3.53E-005 (Junge-Pankow, Mackay avg)
2.84E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 365.8 L/kg (MCI method)
Log Koc: 2.563 (MCI method)
Koc : 1413 L/kg (Kow method)
Log Koc: 3.150 (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 = 2.534 (BCF = 342.2 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0050 days (HL = 0.9885 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.548 (BCF = 353)
Log BAF Arnot-Gobas method (upper trophic) = 2.548 (BAF = 353.4)
log Kow used: 4.35 (estimated)
Volatilization from Water:
Henry LC: 0.000379 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.756 hours
Half-Life from Model Lake : 163.7 hours (6.822 days)
Removal In Wastewater Treatment:
Total removal: 53.41 percent
Total biodegradation: 0.42 percent
Total sludge adsorption: 45.40 percent
Total to Air: 7.58 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.916 8.16 1000
Water 15.6 900 1000
Soil 83.2 1.8e+003 1000
Sediment 0.318 8.1e+003 0
Persistence Time: 682 hr