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: 067633-94-7
SMILES : O(C(CC(O1)(C)C)C)C1Cc(cccc2)c2
CHEM : 1,3-Dioxane, 4,4,6-trimethyl-2-(phenylmethyl)-
MOL FOR: C14 H20 O2
MOL WT : 220.31
------------------------------ 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) = 3.60
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 294.62 (Adapted Stein & Brown method)
Melting Pt (deg C): 67.55 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00103 (Modified Grain method)
VP (Pa, 25 deg C) : 0.138 (Modified Grain method)
Subcooled liquid VP: 0.0026 mm Hg (25 deg C, Mod-Grain method)
: 0.346 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 29.01
log Kow used: 3.60 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 51.35 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.42E-006 atm-m3/mole (7.52E-001 Pa-m3/mole)
Group Method: 8.48E-007 atm-m3/mole (8.59E-002 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: 1.029E-005 atm-m3/mole (1.043E+000 Pa-m3/mole)
VP: 0.00103 mm Hg (source: MPBPVP)
WS: 29 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.60 (KowWin est)
Log Kaw used: -3.518 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.118
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.0532
Biowin2 (Non-Linear Model) : 0.0018
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4300 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2933 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1585
Biowin6 (MITI Non-Linear Model): 0.0416
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.6732
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): 0.347 Pa (0.0026 mm Hg)
Log Koa (Koawin est ): 7.118
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.65E-006
Octanol/air (Koa) model: 3.22E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000312
Mackay model : 0.000692
Octanol/air (Koa) model: 0.000258
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 34.4234 E-12 cm3/molecule-sec
Half-Life = 0.311 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.729 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000502 (Junge-Pankow, Mackay avg)
0.000258 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 620.4 L/kg (MCI method)
Log Koc: 2.793 (MCI method)
Koc : 543.5 L/kg (Kow method)
Log Koc: 2.735 (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 = 2.041 (BCF = 109.9 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3419 days (HL = 0.4551 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.119 (BCF = 131.4)
Log BAF Arnot-Gobas method (upper trophic) = 2.119 (BAF = 131.5)
log Kow used: 3.60 (estimated)
Volatilization from Water:
Henry LC: 7.42E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 118.6 hours (4.943 days)
Half-Life from Model Lake : 1419 hours (59.11 days)
Removal In Wastewater Treatment:
Total removal: 15.84 percent
Total biodegradation: 0.20 percent
Total sludge adsorption: 15.28 percent
Total to Air: 0.35 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.332 7.46 1000
Water 18.5 900 1000
Soil 80.5 1.8e+003 1000
Sediment 0.633 8.1e+003 0
Persistence Time: 1.02e+003 hr