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CAS Number: 5888-51-7
SMILES : COc1cc(CC)ccc1OC
CHEM : 4-ethyl-1,2-dimethoxybenzene
MOL FOR: C10 H14 O2
MOL WT : 166.22
------------------------------ 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) = 2.68
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 231.03 (Adapted Stein & Brown method)
Melting Pt (deg C): 23.23 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0741 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 9.88 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 331.9
log Kow used: 2.68 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 54.647 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.76E-005 atm-m3/mole (2.80E+000 Pa-m3/mole)
Group Method: 5.87E-003 atm-m3/mole (5.95E+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: 4.883E-005 atm-m3/mole (4.948E+000 Pa-m3/mole)
VP: 0.0741 mm Hg (source: MPBPVP)
WS: 332 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.68 (KowWin est)
Log Kaw used: -2.948 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.628
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9869
Biowin2 (Non-Linear Model) : 0.9967
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6408 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6936 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5783
Biowin6 (MITI Non-Linear Model): 0.6607
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5453
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): 9.33 Pa (0.07 mm Hg)
Log Koa (Koawin est ): 5.628
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.21E-007
Octanol/air (Koa) model: 1.04E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.16E-005
Mackay model : 2.57E-005
Octanol/air (Koa) model: 8.34E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 48.9815 E-12 cm3/molecule-sec
Half-Life = 0.218 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.620 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.87E-005 (Junge-Pankow, Mackay avg)
8.34E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 186.9 L/kg (MCI method)
Log Koc: 2.272 (MCI method)
Koc : 330.6 L/kg (Kow method)
Log Koc: 2.519 (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 = 1.433 (BCF = 27.09 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3313 days (HL = 0.4664 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.598 (BCF = 39.66)
Log BAF Arnot-Gobas method (upper trophic) = 1.598 (BAF = 39.66)
log Kow used: 2.68 (estimated)
Volatilization from Water:
Henry LC: 0.00587 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.444 hours
Half-Life from Model Lake : 123.9 hours (5.161 days)
Removal In Wastewater Treatment:
Total removal: 70.31 percent
Total biodegradation: 0.05 percent
Total sludge adsorption: 2.05 percent
Total to Air: 68.21 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 3.93 5.24 1000
Water 54.1 900 1000
Soil 41.4 1.8e+003 1000
Sediment 0.599 8.1e+003 0
Persistence Time: 149 hr