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CAS Number: 10484-36-3
SMILES : O(c(c(OC)cc(c1)C=CC)c1)CCCCC
CHEM : Benzene, 2-methoxy-1-(pentyloxy)-4-(1-propenyl)-
MOL FOR: C15 H22 O2
MOL WT : 234.34
------------------------------ 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) = 4.92
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 316.22 (Adapted Stein & Brown method)
Melting Pt (deg C): 73.73 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000284 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0379 (Modified Grain method)
Subcooled liquid VP: 0.000821 mm Hg (25 deg C, Mod-Grain method)
: 0.11 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.823
log Kow used: 4.92 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.35193 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.71E-005 atm-m3/mole (4.77E+000 Pa-m3/mole)
Group Method: 6.89E-003 atm-m3/mole (6.99E+002 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: 4.804E-005 atm-m3/mole (4.867E+000 Pa-m3/mole)
VP: 0.000284 mm Hg (source: MPBPVP)
WS: 1.82 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.92 (KowWin est)
Log Kaw used: -2.715 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.635
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0082
Biowin2 (Non-Linear Model) : 0.9976
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8634 (weeks )
Biowin4 (Primary Survey Model) : 3.9329 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6414
Biowin6 (MITI Non-Linear Model): 0.6456
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3063
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.109 Pa (0.000821 mm Hg)
Log Koa (Koawin est ): 7.635
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.74E-005
Octanol/air (Koa) model: 1.06E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000989
Mackay model : 0.00219
Octanol/air (Koa) model: 0.000847
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 88.6114 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 96.2114 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.448 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.334 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):
0.00159 (Junge-Pankow, Mackay avg)
0.000847 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3757 L/kg (MCI method)
Log Koc: 3.575 (MCI method)
Koc : 5732 L/kg (Kow method)
Log Koc: 3.758 (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 = 2.911 (BCF = 815 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.6697 days (HL = 4.674 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.183 (BCF = 1526)
Log BAF Arnot-Gobas method (upper trophic) = 3.218 (BAF = 1653)
log Kow used: 4.92 (estimated)
Volatilization from Water:
Henry LC: 0.00689 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.692 hours
Half-Life from Model Lake : 146.8 hours (6.117 days)
Removal In Wastewater Treatment:
Total removal: 87.35 percent
Total biodegradation: 0.40 percent
Total sludge adsorption: 60.27 percent
Total to Air: 26.68 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.403 1.69 1000
Water 18.8 360 1000
Soil 78.6 720 1000
Sediment 2.2 3.24e+003 0
Persistence Time: 332 hr