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CAS Number: 68426-05-1
SMILES : O(C(OCC=Cc(cccc1)c1)Cc(cccc2)c2)C
CHEM : Benzene, 2-methoxy-2- (3-phenyl-2-propenyl)oxy ethyl -
MOL FOR: C18 H20 O2
MOL WT : 268.36
------------------------------ 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) = 4.41
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 360.96 (Adapted Stein & Brown method)
Melting Pt (deg C): 96.89 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.45E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00194 (Modified Grain method)
Subcooled liquid VP: 7.24E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00966 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3.227
log Kow used: 4.41 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.4545 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.19E-007 atm-m3/mole (3.23E-002 Pa-m3/mole)
Group Method: 2.74E-008 atm-m3/mole (2.78E-003 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: 1.587E-006 atm-m3/mole (1.608E-001 Pa-m3/mole)
VP: 1.45E-005 mm Hg (source: MPBPVP)
WS: 3.23 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.41 (KowWin est)
Log Kaw used: -4.885 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.295
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2359
Biowin2 (Non-Linear Model) : 0.0297
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5580 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3823 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.0453
Biowin6 (MITI Non-Linear Model): 0.0188
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.6846
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): 0.00965 Pa (7.24E-005 mm Hg)
Log Koa (Koawin est ): 9.295
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000311
Octanol/air (Koa) model: 0.000484
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0111
Mackay model : 0.0243
Octanol/air (Koa) model: 0.0373
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 79.4875 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 87.0875 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.615 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.474 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):
0.0177 (Junge-Pankow, Mackay avg)
0.0373 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.018E+004 L/kg (MCI method)
Log Koc: 4.008 (MCI method)
Koc : 1525 L/kg (Kow method)
Log Koc: 3.183 (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 = 2.574 (BCF = 374.8 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1985 days (HL = 0.6332 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.386 (BCF = 243.3)
Log BAF Arnot-Gobas method (upper trophic) = 2.386 (BAF = 243.4)
log Kow used: 4.41 (estimated)
Volatilization from Water:
Henry LC: 3.19E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3008 hours (125.3 days)
Half-Life from Model Lake : 3.296E+004 hours (1373 days)
Removal In Wastewater Treatment:
Total removal: 51.23 percent
Total biodegradation: 0.49 percent
Total sludge adsorption: 50.73 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0704 1.79 1000
Water 15.6 900 1000
Soil 75.1 1.8e+003 1000
Sediment 9.21 8.1e+003 0
Persistence Time: 1.17e+003 hr