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CAS Num: 002403-58-9
SMILES : O(C(OCC)c(ccc(OC)c1)c1)CC
CHEM : Benzene, 1-(diethoxymethyl)-4-methoxy-
MOL FOR: C12 H18 O3
MOL WT : 210.28
------------------------------ 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) = 2.50
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 273.29 (Adapted Stein & Brown method)
Melting Pt (deg C): 44.19 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00533 (Modified Grain method)
VP (Pa, 25 deg C) : 0.71 (Modified Grain method)
Subcooled liquid VP: 0.00796 mm Hg (25 deg C, Mod-Grain method)
: 1.06 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 282.4
log Kow used: 2.50 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 383.58 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.26E-007 atm-m3/mole (4.31E-002 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: 5.222E-006 atm-m3/mole (5.291E-001 Pa-m3/mole)
VP: 0.00533 mm Hg (source: MPBPVP)
WS: 282 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.50 (KowWin est)
Log Kaw used: -4.759 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.259
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.0846
Biowin2 (Non-Linear Model) : 0.0101
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6590 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6020 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4079
Biowin6 (MITI Non-Linear Model): 0.3152
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0358
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): 1.06 Pa (0.00796 mm Hg)
Log Koa (Koawin est ): 7.259
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.83E-006
Octanol/air (Koa) model: 4.46E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000102
Mackay model : 0.000226
Octanol/air (Koa) model: 0.000356
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 46.1542 E-12 cm3/molecule-sec
Half-Life = 0.232 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.781 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000164 (Junge-Pankow, Mackay avg)
0.000356 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 97.6 L/kg (MCI method)
Log Koc: 1.989 (MCI method)
Koc : 152.3 L/kg (Kow method)
Log Koc: 2.183 (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 = 1.318 (BCF = 20.8 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4645 days (HL = 0.3432 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.431 (BCF = 26.95)
Log BAF Arnot-Gobas method (upper trophic) = 1.431 (BAF = 26.95)
log Kow used: 2.50 (estimated)
Volatilization from Water:
Henry LC: 4.26E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1994 hours (83.1 days)
Half-Life from Model Lake : 2.188E+004 hours (911.6 days)
Removal In Wastewater Treatment:
Total removal: 3.12 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.99 percent
Total to Air: 0.02 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.264 5.56 1000
Water 24.4 900 1000
Soil 75.2 1.8e+003 1000
Sediment 0.161 8.1e+003 0
Persistence Time: 929 hr