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: 003583-00-4
SMILES : O(CC(C(O1)C(C)C)(C)C)C1
CHEM : 1,3-Dioxane, 5,5-dimethyl-4-(1-methylethyl)-
MOL FOR: C9 H18 O2
MOL WT : 158.24
------------------------------ 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) = 2.38
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 176.58 (Adapted Stein & Brown method)
Melting Pt (deg C): -13.67 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.55 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 206 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 645.3
log Kow used: 2.38 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4688.2 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.22E-004 atm-m3/mole (1.24E+001 Pa-m3/mole)
Group Method: 4.06E-004 atm-m3/mole (4.11E+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: 5.001E-004 atm-m3/mole (5.067E+001 Pa-m3/mole)
VP: 1.55 mm Hg (source: MPBPVP)
WS: 645 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.38 (KowWin est)
Log Kaw used: -2.302 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.682
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.2064
Biowin2 (Non-Linear Model) : 0.0004
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6200 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4465 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3148
Biowin6 (MITI Non-Linear Model): 0.1771
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.6974
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): 188 Pa (1.41 mm Hg)
Log Koa (Koawin est ): 4.682
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.6E-008
Octanol/air (Koa) model: 1.18E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.76E-007
Mackay model : 1.28E-006
Octanol/air (Koa) model: 9.44E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 31.3852 E-12 cm3/molecule-sec
Half-Life = 0.341 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.090 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
9.26E-007 (Junge-Pankow, Mackay avg)
9.44E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 30.42 L/kg (MCI method)
Log Koc: 1.483 (MCI method)
Koc : 114.9 L/kg (Kow method)
Log Koc: 2.060 (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 = 1.238 (BCF = 17.3 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5616 days (HL = 0.2744 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.312 (BCF = 20.52)
Log BAF Arnot-Gobas method (upper trophic) = 1.312 (BAF = 20.52)
log Kow used: 2.38 (estimated)
Volatilization from Water:
Henry LC: 0.000122 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7.321 hours
Half-Life from Model Lake : 185.3 hours (7.722 days)
Removal In Wastewater Treatment:
Total removal: 8.43 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.58 percent
Total to Air: 5.75 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.44 8.18 1000
Water 34.5 900 1000
Soil 63.9 1.8e+003 1000
Sediment 0.116 8.1e+003 0
Persistence Time: 451 hr