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CAS Number: 776-88-5
SMILES : O(C(OCC1(C)C)c(cccc2)c2)C1
CHEM : 1,3-Dioxane, 5,5-dimethyl-2-phenyl-
MOL FOR: C12 H16 O2
MOL WT : 192.26
------------------------------ 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) = 2.69
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 267.62 (Adapted Stein & Brown method)
Melting Pt (deg C): 50.52 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00624 (Modified Grain method)
VP (Pa, 25 deg C) : 0.831 (Modified Grain method)
Subcooled liquid VP: 0.0107 mm Hg (25 deg C, Mod-Grain method)
: 1.43 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 241.9
log Kow used: 2.69 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 509.76 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.21E-006 atm-m3/mole (4.27E-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: 6.526E-006 atm-m3/mole (6.612E-001 Pa-m3/mole)
VP: 0.00624 mm Hg (source: MPBPVP)
WS: 242 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.69 (KowWin est)
Log Kaw used: -3.764 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.454
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.0945
Biowin2 (Non-Linear Model) : 0.0015
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5669 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4023 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2823
Biowin6 (MITI Non-Linear Model): 0.1877
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.6377
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): 1.43 Pa (0.0107 mm Hg)
Log Koa (Koawin est ): 6.454
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.1E-006
Octanol/air (Koa) model: 6.98E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 7.59E-005
Mackay model : 0.000168
Octanol/air (Koa) model: 5.59E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 26.0765 E-12 cm3/molecule-sec
Half-Life = 0.410 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.922 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000122 (Junge-Pankow, Mackay avg)
5.59E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 216.5 L/kg (MCI method)
Log Koc: 2.335 (MCI method)
Koc : 170.5 L/kg (Kow method)
Log Koc: 2.232 (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 = 1.441 (BCF = 27.63 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.0277 days (HL = 0.09381 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.327 (BCF = 21.24)
Log BAF Arnot-Gobas method (upper trophic) = 1.327 (BAF = 21.24)
log Kow used: 2.69 (estimated)
Volatilization from Water:
Henry LC: 4.21E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 194.2 hours (8.094 days)
Half-Life from Model Lake : 2235 hours (93.14 days)
Removal In Wastewater Treatment:
Total removal: 4.00 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 3.65 percent
Total to Air: 0.23 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.444 9.84 1000
Water 21.1 900 1000
Soil 78.2 1.8e+003 1000
Sediment 0.265 8.1e+003 0
Persistence Time: 970 hr