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CAS Number: 17672-89-8
SMILES : CC=Cc1cc2c(c(c1OC)OC)OCO2
CHEM : 4,5-dimethoxy-6-[(E)-prop-1-enyl]-1,3-benzodioxole
MOL FOR: C12 H14 O4
MOL WT : 222.24
------------------------------ 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) = 3.53
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 316.21 (Adapted Stein & Brown method)
Melting Pt (deg C): 94.99 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000173 (Modified Grain method)
VP (Pa, 25 deg C) : 0.023 (Modified Grain method)
Subcooled liquid VP: 0.000822 mm Hg (25 deg C, Mod-Grain method)
: 0.11 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 32.3
log Kow used: 3.53 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.8271 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Benzodioxoles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.76E-008 atm-m3/mole (1.78E-003 Pa-m3/mole)
Group Method: 2.39E-002 atm-m3/mole (2.42E+003 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: 1.566E-006 atm-m3/mole (1.587E-001 Pa-m3/mole)
VP: 0.000173 mm Hg (source: MPBPVP)
WS: 32.3 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.53 (KowWin est)
Log Kaw used: -6.143 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.673
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1694
Biowin2 (Non-Linear Model) : 0.9999
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4756 (weeks-months)
Biowin4 (Primary Survey Model) : 3.8356 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8734
Biowin6 (MITI Non-Linear Model): 0.8667
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9469
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): 0.11 Pa (0.000822 mm Hg)
Log Koa (Koawin est ): 9.673
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.74E-005
Octanol/air (Koa) model: 0.00116
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000988
Mackay model : 0.00218
Octanol/air (Koa) model: 0.0847
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 227.2153 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 234.8153 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.565 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.547 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 6.825000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
0.00159 (Junge-Pankow, Mackay avg)
0.0847 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2062 L/kg (MCI method)
Log Koc: 3.314 (MCI method)
Koc : 976.1 L/kg (Kow method)
Log Koc: 2.989 (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 = 1.997 (BCF = 99.29 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0662 days (HL = 1.165 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.316 (BCF = 207)
Log BAF Arnot-Gobas method (upper trophic) = 2.316 (BAF = 207.1)
log Kow used: 3.53 (estimated)
Volatilization from Water:
Henry LC: 0.0239 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.558 hours
Half-Life from Model Lake : 142 hours (5.916 days)
Removal In Wastewater Treatment:
Total removal: 90.85 percent
Total biodegradation: 0.05 percent
Total sludge adsorption: 7.95 percent
Total to Air: 82.85 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.438 0.882 1000
Water 34 900 1000
Soil 61.6 1.8e+003 1000
Sediment 3.97 8.1e+003 0
Persistence Time: 231 hr