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CAS Number: 68411-38-1
SMILES : COc1cc(ccc1OCC(CC)C)C=CC
CHEM : Benzene, 2-methoxy-1-(pentyloxy)-4-(1-propenyl)-, branched
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) = 4.84
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 307.83 (Adapted Stein & Brown method)
Melting Pt (deg C): 63.78 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000558 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0744 (Modified Grain method)
Subcooled liquid VP: 0.00129 mm Hg (25 deg C, Mod-Grain method)
: 0.172 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2.107
log Kow used: 4.84 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.5898 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: 8.29E-003 atm-m3/mole (8.40E+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: 8.166E-005 atm-m3/mole (8.274E+000 Pa-m3/mole)
VP: 0.000558 mm Hg (source: MPBPVP)
WS: 2.11 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.84 (KowWin est)
Log Kaw used: -2.715 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.555
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8998
Biowin2 (Non-Linear Model) : 0.9849
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5651 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6639 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4923
Biowin6 (MITI Non-Linear Model): 0.4159
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3266
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): 0.172 Pa (0.00129 mm Hg)
Log Koa (Koawin est ): 7.555
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.74E-005
Octanol/air (Koa) model: 8.81E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00063
Mackay model : 0.00139
Octanol/air (Koa) model: 0.000704
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 91.6965 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 99.2965 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.400 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.293 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):
0.00101 (Junge-Pankow, Mackay avg)
0.000704 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3308 L/kg (MCI method)
Log Koc: 3.520 (MCI method)
Koc : 5177 L/kg (Kow method)
Log Koc: 3.714 (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 = 2.863 (BCF = 728.9 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.6185 days (HL = 4.154 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.132 (BCF = 1354)
Log BAF Arnot-Gobas method (upper trophic) = 3.156 (BAF = 1431)
log Kow used: 4.84 (estimated)
Volatilization from Water:
Henry LC: 0.00829 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.67 hours
Half-Life from Model Lake : 146.6 hours (6.107 days)
Removal In Wastewater Treatment:
Total removal: 87.87 percent
Total biodegradation: 0.35 percent
Total sludge adsorption: 55.74 percent
Total to Air: 31.78 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.321 1.65 1000
Water 15.7 900 1000
Soil 81 1.8e+003 1000
Sediment 2.97 8.1e+003 0
Persistence Time: 507 hr