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CAS Num: 004353-01-9
SMILES : O(C(OC1C)C=Cc(cccc2)c2)C1
CHEM : 1,3-Dioxolane, 4-methyl-2-(2-phenylethenyl)-
MOL FOR: C12 H14 O2
MOL WT : 190.24
------------------------------ 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) = 2.51
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 279.69 (Adapted Stein & Brown method)
Melting Pt (deg C): 41.32 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00405 (Modified Grain method)
VP (Pa, 25 deg C) : 0.54 (Modified Grain method)
Subcooled liquid VP: 0.0057 mm Hg (25 deg C, Mod-Grain method)
: 0.76 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 351
log Kow used: 2.51 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 472.63 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 : 1.74E-006 atm-m3/mole (1.76E-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: 2.888E-006 atm-m3/mole (2.927E-001 Pa-m3/mole)
VP: 0.00405 mm Hg (source: MPBPVP)
WS: 351 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.51 (KowWin est)
Log Kaw used: -4.148 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.658
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.0903
Biowin2 (Non-Linear Model) : 0.0086
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7834 (weeks )
Biowin4 (Primary Survey Model) : 3.5587 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2476
Biowin6 (MITI Non-Linear Model): 0.0741
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2051
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): 0.76 Pa (0.0057 mm Hg)
Log Koa (Koawin est ): 6.658
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.95E-006
Octanol/air (Koa) model: 1.12E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000143
Mackay model : 0.000316
Octanol/air (Koa) model: 8.93E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 76.7454 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 84.3454 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.672 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.522 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):
0.000229 (Junge-Pankow, Mackay avg)
8.93E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 265.5 L/kg (MCI method)
Log Koc: 2.424 (MCI method)
Koc : 135.6 L/kg (Kow method)
Log Koc: 2.132 (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 = 1.324 (BCF = 21.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4342 days (HL = 0.368 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.445 (BCF = 27.84)
Log BAF Arnot-Gobas method (upper trophic) = 1.445 (BAF = 27.84)
log Kow used: 2.51 (estimated)
Volatilization from Water:
Henry LC: 1.74E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 465.5 hours (19.4 days)
Half-Life from Model Lake : 5194 hours (216.4 days)
Removal In Wastewater Treatment:
Total removal: 3.22 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 3.02 percent
Total to Air: 0.10 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.191 1.83 1000
Water 26 360 1000
Soil 73.5 720 1000
Sediment 0.308 3.24e+003 0
Persistence Time: 452 hr