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CAS Number: 68900-67-4
SMILES : O(CCc1ccccc1)CCc2ccccc2
CHEM : Benzene, 1,1'-oxybis[ethyl-
MOL FOR: C16 H18 O1
MOL WT : 226.32
------------------------------ 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) = 4.46
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 328.22 (Adapted Stein & Brown method)
Melting Pt (deg C): 74.99 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000145 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0193 (Modified Grain method)
Subcooled liquid VP: 0.000431 mm Hg (25 deg C, Mod-Grain method)
: 0.0574 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 4.9
log Kow used: 4.46 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.9585 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.90E-006 atm-m3/mole (1.00E+000 Pa-m3/mole)
Group Method: 3.97E-007 atm-m3/mole (4.02E-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: 8.812E-006 atm-m3/mole (8.929E-001 Pa-m3/mole)
VP: 0.000145 mm Hg (source: MPBPVP)
WS: 4.9 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.46 (KowWin est)
Log Kaw used: -3.393 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.853
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6580
Biowin2 (Non-Linear Model) : 0.7536
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5847 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3842 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1099
Biowin6 (MITI Non-Linear Model): 0.0908
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1307
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): 0.0575 Pa (0.000431 mm Hg)
Log Koa (Koawin est ): 7.853
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.22E-005
Octanol/air (Koa) model: 1.75E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00188
Mackay model : 0.00416
Octanol/air (Koa) model: 0.0014
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 30.2437 E-12 cm3/molecule-sec
Half-Life = 0.354 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.244 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00302 (Junge-Pankow, Mackay avg)
0.0014 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.358E+004 L/kg (MCI method)
Log Koc: 4.133 (MCI method)
Koc : 2002 L/kg (Kow method)
Log Koc: 3.301 (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 = 2.613 (BCF = 410.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4350 days (HL = 0.3672 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.172 (BCF = 148.4)
Log BAF Arnot-Gobas method (upper trophic) = 2.172 (BAF = 148.5)
log Kow used: 4.46 (estimated)
Volatilization from Water:
Henry LC: 3.97E-007 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2220 hours (92.51 days)
Half-Life from Model Lake : 2.435E+004 hours (1014 days)
Removal In Wastewater Treatment:
Total removal: 53.91 percent
Total biodegradation: 0.51 percent
Total sludge adsorption: 53.40 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.272 8.49 1000
Water 14.6 900 1000
Soil 73.6 1.8e+003 1000
Sediment 11.5 8.1e+003 0
Persistence Time: 1.25e+003 hr