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CAS Number: 84029-92-5
SMILES : CCOCCOc1ccc(cc1OC)C=CC
CHEM : Benzene, 1-(1-ethoxyethoxy)-2-methoxy-4-(1-propenyl)-
MOL FOR: C14 H20 O3
MOL WT : 236.31
------------------------------ 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) = 3.17
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 316.75 (Adapted Stein & Brown method)
Melting Pt (deg C): 79.37 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000242 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0323 (Modified Grain method)
Subcooled liquid VP: 0.000798 mm Hg (25 deg C, Mod-Grain method)
: 0.106 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 55.29
log Kow used: 3.17 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 22.999 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.13E-007 atm-m3/mole (3.17E-002 Pa-m3/mole)
Group Method: 5.23E-006 atm-m3/mole (5.30E-001 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: 1.361E-006 atm-m3/mole (1.379E-001 Pa-m3/mole)
VP: 0.000242 mm Hg (source: MPBPVP)
WS: 55.3 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.17 (KowWin est)
Log Kaw used: -4.893 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.063
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5515
Biowin2 (Non-Linear Model) : 0.6727
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5520 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6513 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5876
Biowin6 (MITI Non-Linear Model): 0.5015
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3408
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): 0.106 Pa (0.000798 mm Hg)
Log Koa (Koawin est ): 8.063
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.82E-005
Octanol/air (Koa) model: 2.84E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00102
Mackay model : 0.00225
Octanol/air (Koa) model: 0.00227
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 95.0426 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 102.6426 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.350 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.250 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):
0.00163 (Junge-Pankow, Mackay avg)
0.00227 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 505 L/kg (MCI method)
Log Koc: 2.703 (MCI method)
Koc : 500.9 L/kg (Kow method)
Log Koc: 2.700 (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 = 1.758 (BCF = 57.28 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0459 days (HL = 1.112 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.068 (BCF = 117)
Log BAF Arnot-Gobas method (upper trophic) = 2.068 (BAF = 117)
log Kow used: 3.17 (estimated)
Volatilization from Water:
Henry LC: 5.23E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 173.7 hours (7.236 days)
Half-Life from Model Lake : 2023 hours (84.31 days)
Removal In Wastewater Treatment:
Total removal: 7.69 percent
Total biodegradation: 0.14 percent
Total sludge adsorption: 7.27 percent
Total to Air: 0.28 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0783 1.62 1000
Water 19 900 1000
Soil 80.4 1.8e+003 1000
Sediment 0.53 8.1e+003 0
Persistence Time: 1.01e+003 hr