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CAS Number: 4316-37-4
SMILES : CCOC(C)(c1ccccc1)OCC
CHEM : 1,1-diethoxyethylbenzene
MOL FOR: C12 H18 O2
MOL WT : 194.28
------------------------------ 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) = 3.58
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 249.05 (Adapted Stein & Brown method)
Melting Pt (deg C): 28.45 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.026 (Modified Grain method)
VP (Pa, 25 deg C) : 3.47 (Modified Grain method)
Subcooled liquid VP: 0.0279 mm Hg (25 deg C, Mod-Grain method)
: 3.72 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 41.01
log Kow used: 3.58 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 107.77 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.55E-006 atm-m3/mole (9.68E-001 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 1.621E-004 atm-m3/mole (1.642E+001 Pa-m3/mole)
VP: 0.026 mm Hg (source: MPBPVP)
WS: 41 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.58 (KowWin est)
Log Kaw used: -3.408 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.988
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.0955
Biowin2 (Non-Linear Model) : 0.0015
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5624 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3994 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3459
Biowin6 (MITI Non-Linear Model): 0.2010
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4584
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): 3.72 Pa (0.0279 mm Hg)
Log Koa (Koawin est ): 6.988
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.06E-007
Octanol/air (Koa) model: 2.39E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.91E-005
Mackay model : 6.45E-005
Octanol/air (Koa) model: 0.000191
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 17.1186 E-12 cm3/molecule-sec
Half-Life = 0.625 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 7.498 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
4.68E-005 (Junge-Pankow, Mackay avg)
0.000191 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 230.7 L/kg (MCI method)
Log Koc: 2.363 (MCI method)
Koc : 529.8 L/kg (Kow method)
Log Koc: 2.724 (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 = 2.029 (BCF = 106.9 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1953 days (HL = 0.6378 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.206 (BCF = 160.8)
Log BAF Arnot-Gobas method (upper trophic) = 2.206 (BAF = 160.8)
log Kow used: 3.58 (estimated)
Volatilization from Water:
Henry LC: 9.55E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 86.87 hours (3.62 days)
Half-Life from Model Lake : 1065 hours (44.36 days)
Removal In Wastewater Treatment:
Total removal: 15.40 percent
Total biodegradation: 0.20 percent
Total sludge adsorption: 14.75 percent
Total to Air: 0.46 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.662 15 1000
Water 20.5 900 1000
Soil 78.5 1.8e+003 1000
Sediment 0.274 8.1e+003 0
Persistence Time: 963 hr