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CAS Number: 122-95-2
SMILES : O(c(ccc(OCC)c1)c1)CC
CHEM : Benzene, 1,4-diethoxy-
MOL FOR: C10 H14 O2
MOL WT : 166.22
------------------------------ EPI SUMMARY (v4.10) --------------------------
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 v1.68 estimate) = 3.14
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 231.03 (Adapted Stein & Brown method)
Melting Pt (deg C): 16.97 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0118 (Modified Grain method)
VP (Pa, 25 deg C) : 1.57 (Modified Grain method)
MP (exp database): 72 deg C
BP (exp database): 246 deg C
Subcooled liquid VP: 0.0327 mm Hg (25 deg C, Mod-Grain method)
: 4.35 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 134.2
log Kow used: 3.14 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 53.199 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.32E-005 atm-m3/mole (3.37E+000 Pa-m3/mole)
Group Method: 6.43E-003 atm-m3/mole (6.52E+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: 1.923E-005 atm-m3/mole (1.949E+000 Pa-m3/mole)
VP: 0.0118 mm Hg (source: MPBPVP)
WS: 134 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.14 (KowWin est)
Log Kaw used: -2.867 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.007
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9322
Biowin2 (Non-Linear Model) : 0.9942
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7156 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7622 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7406
Biowin6 (MITI Non-Linear Model): 0.8521
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7032
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): 4.36 Pa (0.0327 mm Hg)
Log Koa (Koawin est ): 6.007
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.88E-007
Octanol/air (Koa) model: 2.49E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.49E-005
Mackay model : 5.5E-005
Octanol/air (Koa) model: 2E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 30.9480 E-12 cm3/molecule-sec
Half-Life = 0.346 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.147 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
3.99E-005 (Junge-Pankow, Mackay avg)
2E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 198.8 L/kg (MCI method)
Log Koc: 2.298 (MCI method)
Koc : 594 L/kg (Kow method)
Log Koc: 2.774 (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 v3.01):
Log BCF from regression-based method = 1.737 (BCF = 54.55 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0384 days (HL = 1.092 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.042 (BCF = 110.2)
Log BAF Arnot-Gobas method (upper trophic) = 2.042 (BAF = 110.2)
log Kow used: 3.14 (estimated)
Volatilization from Water:
Henry LC: 0.00643 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.433 hours
Half-Life from Model Lake : 123.7 hours (5.156 days)
Removal In Wastewater Treatment:
Total removal: 72.66 percent
Total biodegradation: 0.06 percent
Total sludge adsorption: 4.38 percent
Total to Air: 68.22 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 5.93 8.29 1000
Water 53.5 900 1000
Soil 39.9 1.8e+003 1000
Sediment 0.626 8.1e+003 0
Persistence Time: 150 hr