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CAS Number: 5420-98-4
SMILES : O(C(OC(C1)C)C=Cc(cccc2)c2)C1
CHEM : 1,3-Dioxane, 4-methyl-2-(2-phenylethenyl)-
MOL FOR: C13 H16 O2
MOL WT : 204.27
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 3.00
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 296.50 (Adapted Stein & Brown method)
Melting Pt (deg C): 50.10 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00138 (Modified Grain method)
VP (Pa, 25 deg C) : 0.184 (Modified Grain method)
Subcooled liquid VP: 0.00235 mm Hg (25 deg C, Mod-Grain method)
: 0.313 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 113.4
log Kow used: 3.00 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 236.91 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.31E-006 atm-m3/mole (2.34E-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: 3.271E-006 atm-m3/mole (3.314E-001 Pa-m3/mole)
VP: 0.00138 mm Hg (source: MPBPVP)
WS: 113 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.00 (KowWin est)
Log Kaw used: -4.025 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.025
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.0837
Biowin2 (Non-Linear Model) : 0.0070
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7524 (weeks )
Biowin4 (Primary Survey Model) : 3.5384 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2256
Biowin6 (MITI Non-Linear Model): 0.0633
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3251
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): 0.313 Pa (0.00235 mm Hg)
Log Koa (Koawin est ): 7.025
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.57E-006
Octanol/air (Koa) model: 2.6E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000346
Mackay model : 0.000765
Octanol/air (Koa) model: 0.000208
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 91.0853 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 98.6853 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.409 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.301 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 6.825000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
0.000556 (Junge-Pankow, Mackay avg)
0.000208 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 483.8 L/kg (MCI method)
Log Koc: 2.685 (MCI method)
Koc : 253.1 L/kg (Kow method)
Log Koc: 2.403 (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 = 1.648 (BCF = 44.5 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2230 days (HL = 0.5984 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.871 (BCF = 74.36)
Log BAF Arnot-Gobas method (upper trophic) = 1.871 (BAF = 74.36)
log Kow used: 3.00 (estimated)
Volatilization from Water:
Henry LC: 2.31E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 363.7 hours (15.15 days)
Half-Life from Model Lake : 4088 hours (170.3 days)
Removal In Wastewater Treatment:
Total removal: 5.81 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 5.56 percent
Total to Air: 0.13 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.172 1.66 1000
Water 25.3 360 1000
Soil 74.1 720 1000
Sediment 0.484 3.24e+003 0
Persistence Time: 457 hr