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CAS Num: 040527-42-2
SMILES : O(c(c(O1)cc(c2)C(OCC)OCC)c2)C1
CHEM : 1,3-Benzodioxole, 5-(diethoxymethyl)-
MOL FOR: C12 H16 O4
MOL WT : 224.26
------------------------------ 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) = 2.48
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 303.41 (Adapted Stein & Brown method)
Melting Pt (deg C): 78.36 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000506 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0675 (Modified Grain method)
Subcooled liquid VP: 0.00163 mm Hg (25 deg C, Mod-Grain method)
: 0.217 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 247.3
log Kow used: 2.48 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 70.886 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Benzodioxoles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.36E-009 atm-m3/mole (8.47E-004 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: 6.038E-007 atm-m3/mole (6.118E-002 Pa-m3/mole)
VP: 0.000506 mm Hg (source: MPBPVP)
WS: 247 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.48 (KowWin est)
Log Kaw used: -6.466 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.946
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2099
Biowin2 (Non-Linear Model) : 0.0732
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5700 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6589 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5727
Biowin6 (MITI Non-Linear Model): 0.5597
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1972
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): 0.217 Pa (0.00163 mm Hg)
Log Koa (Koawin est ): 8.946
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.38E-005
Octanol/air (Koa) model: 0.000217
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000498
Mackay model : 0.0011
Octanol/air (Koa) model: 0.017
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 65.7656 E-12 cm3/molecule-sec
Half-Life = 0.163 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.952 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000801 (Junge-Pankow, Mackay avg)
0.017 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 38.82 L/kg (MCI method)
Log Koc: 1.589 (MCI method)
Koc : 168.9 L/kg (Kow method)
Log Koc: 2.228 (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 = 1.306 (BCF = 20.21 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4933 days (HL = 0.3212 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.409 (BCF = 25.64)
Log BAF Arnot-Gobas method (upper trophic) = 1.409 (BAF = 25.64)
log Kow used: 2.48 (estimated)
Volatilization from Water:
Henry LC: 8.36E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.049E+005 hours (4370 days)
Half-Life from Model Lake : 1.144E+006 hours (4.768E+004 days)
Removal In Wastewater Treatment:
Total removal: 3.04 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.94 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 0.0594 3.9 1000
Water 25.5 900 1000
Soil 74.3 1.8e+003 1000
Sediment 0.0958 8.1e+003 0
Persistence Time: 1.18e+003 hr