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CAS Num: 072797-28-5
SMILES : O(C(OCC)c(ccc(OCC)c1OC)c1)CC
CHEM : Benzene, 4-(diethoxymethyl)-1-ethoxy-2-methoxy-
MOL FOR: C14 H22 O4
MOL WT : 254.33
------------------------------ 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) = 2.56
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 318.48 (Adapted Stein & Brown method)
Melting Pt (deg C): 86.03 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000189 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0252 (Modified Grain method)
Subcooled liquid VP: 0.000727 mm Hg (25 deg C, Mod-Grain method)
: 0.097 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 146.4
log Kow used: 2.56 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 63.395 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.34E-008 atm-m3/mole (3.39E-003 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: 4.320E-007 atm-m3/mole (4.377E-002 Pa-m3/mole)
VP: 0.000189 mm Hg (source: MPBPVP)
WS: 146 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.56 (KowWin est)
Log Kaw used: -5.865 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.425
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.1956
Biowin2 (Non-Linear Model) : 0.0490
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5036 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6156 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5137
Biowin6 (MITI Non-Linear Model): 0.4022
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1841
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): 0.0969 Pa (0.000727 mm Hg)
Log Koa (Koawin est ): 8.425
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.09E-005
Octanol/air (Koa) model: 6.53E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00112
Mackay model : 0.00247
Octanol/air (Koa) model: 0.0052
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 70.5808 E-12 cm3/molecule-sec
Half-Life = 0.152 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.819 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00179 (Junge-Pankow, Mackay avg)
0.0052 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 116.3 L/kg (MCI method)
Log Koc: 2.066 (MCI method)
Koc : 187 L/kg (Kow method)
Log Koc: 2.272 (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 = 1.355 (BCF = 22.62 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6270 days (HL = 0.2361 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.429 (BCF = 26.83)
Log BAF Arnot-Gobas method (upper trophic) = 1.429 (BAF = 26.83)
log Kow used: 2.56 (estimated)
Volatilization from Water:
Henry LC: 3.34E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.796E+004 hours (1165 days)
Half-Life from Model Lake : 3.051E+005 hours (1.271E+004 days)
Removal In Wastewater Treatment:
Total removal: 3.28 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 3.17 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.109 3.64 1000
Water 20.9 900 1000
Soil 78.8 1.8e+003 1000
Sediment 0.157 8.1e+003 0
Persistence Time: 1.12e+003 hr