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CAS Number: 37922-18-2
SMILES : O(CC(C(O1)(c(cccc2)c2)C)C)C1C
CHEM : 1,3-Dioxane, 2,4,5-trimethyl-4-phenyl-
MOL FOR: C13 H18 O2
MOL WT : 206.29
------------------------------ EPI SUMMARY (v4.11) --------------------------
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 v1.68 estimate) = 3.11
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 279.16 (Adapted Stein & Brown method)
Melting Pt (deg C): 57.40 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00293 (Modified Grain method)
VP (Pa, 25 deg C) : 0.391 (Modified Grain method)
Subcooled liquid VP: 0.00586 mm Hg (25 deg C, Mod-Grain method)
: 0.781 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 90.26
log Kow used: 3.11 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 165.57 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.59E-006 atm-m3/mole (5.67E-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: 8.811E-006 atm-m3/mole (8.928E-001 Pa-m3/mole)
VP: 0.00293 mm Hg (source: MPBPVP)
WS: 90.3 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.11 (KowWin est)
Log Kaw used: -3.641 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.751
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.1012
Biowin2 (Non-Linear Model) : 0.0012
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5359 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3821 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2559
Biowin6 (MITI Non-Linear Model): 0.0686
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5514
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): 0.781 Pa (0.00586 mm Hg)
Log Koa (Koawin est ): 6.751
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.84E-006
Octanol/air (Koa) model: 1.38E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000139
Mackay model : 0.000307
Octanol/air (Koa) model: 0.000111
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 42.9795 E-12 cm3/molecule-sec
Half-Life = 0.249 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.986 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000223 (Junge-Pankow, Mackay avg)
0.000111 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 373.1 L/kg (MCI method)
Log Koc: 2.572 (MCI method)
Koc : 291.2 L/kg (Kow method)
Log Koc: 2.464 (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 v3.01):
Log BCF from regression-based method = 1.717 (BCF = 52.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2984 days (HL = 0.5031 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.913 (BCF = 81.85)
Log BAF Arnot-Gobas method (upper trophic) = 1.913 (BAF = 81.85)
log Kow used: 3.11 (estimated)
Volatilization from Water:
Henry LC: 5.59E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 151.9 hours (6.329 days)
Half-Life from Model Lake : 1778 hours (74.06 days)
Removal In Wastewater Treatment:
Total removal: 7.03 percent
Total biodegradation: 0.13 percent
Total sludge adsorption: 6.60 percent
Total to Air: 0.30 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.276 5.97 1000
Water 19.5 900 1000
Soil 79.8 1.8e+003 1000
Sediment 0.406 8.1e+003 0
Persistence Time: 999 hr