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CAS Num: 115422-59-8
SMILES : COc1cc(ccc1OCCCC)C=CC
CHEM : Benzene, 1-butoxy-2-methoxy-4-(1-propenyl)-
MOL FOR: C14 H20 O2
MOL WT : 220.31
------------------------------ 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) = 4.43
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 302.12 (Adapted Stein & Brown method)
Melting Pt (deg C): 63.98 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000753 (Modified Grain method)
VP (Pa, 25 deg C) : 0.1 (Modified Grain method)
Subcooled liquid VP: 0.00174 mm Hg (25 deg C, Mod-Grain method)
: 0.232 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 5.695
log Kow used: 4.43 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.1394 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.55E-005 atm-m3/mole (3.59E+000 Pa-m3/mole)
Group Method: 4.88E-003 atm-m3/mole (4.95E+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: 3.833E-005 atm-m3/mole (3.884E+000 Pa-m3/mole)
VP: 0.000753 mm Hg (source: MPBPVP)
WS: 5.7 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.43 (KowWin est)
Log Kaw used: -2.838 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.268
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0149
Biowin2 (Non-Linear Model) : 0.9980
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8944 (weeks )
Biowin4 (Primary Survey Model) : 3.9532 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6337
Biowin6 (MITI Non-Linear Model): 0.6399
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2803
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): 0.232 Pa (0.00174 mm Hg)
Log Koa (Koawin est ): 7.268
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.29E-005
Octanol/air (Koa) model: 4.55E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000467
Mackay model : 0.00103
Octanol/air (Koa) model: 0.000364
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 87.1984 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 94.7984 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.472 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.354 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):
0.00075 (Junge-Pankow, Mackay avg)
0.000364 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2062 L/kg (MCI method)
Log Koc: 3.314 (MCI method)
Koc : 3071 L/kg (Kow method)
Log Koc: 3.487 (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 = 2.587 (BCF = 386.5 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.5305 days (HL = 3.393 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.967 (BCF = 927.8)
Log BAF Arnot-Gobas method (upper trophic) = 2.974 (BAF = 941.7)
log Kow used: 4.43 (estimated)
Volatilization from Water:
Henry LC: 0.00488 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.693 hours
Half-Life from Model Lake : 142.9 hours (5.955 days)
Removal In Wastewater Treatment:
Total removal: 78.38 percent
Total biodegradation: 0.28 percent
Total sludge adsorption: 40.34 percent
Total to Air: 37.76 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.445 1.7 1000
Water 20.2 360 1000
Soil 78 720 1000
Sediment 1.36 3.24e+003 0
Persistence Time: 312 hr