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CAS Number: 274-09-9
SMILES : O(c(c(O1)ccc2)c2)C1
CHEM : 1,3-Benzodioxole
MOL FOR: C7 H6 O2
MOL WT : 122.12
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 2.05
Log Kow (Exper. database match) = 2.08
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 190.75 (Adapted Stein & Brown method)
Melting Pt (deg C): 3.73 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.39 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 185 (Mean VP of Antoine & Grain methods)
BP (exp database): 172.5 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1650
log Kow used: 2.08 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 170.68 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Benzodioxoles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.26E-006 atm-m3/mole (6.34E-001 Pa-m3/mole)
Group Method: 7.05E-002 atm-m3/mole (7.15E+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: 1.354E-004 atm-m3/mole (1.372E+001 Pa-m3/mole)
VP: 1.39 mm Hg (source: MPBPVP)
WS: 1.65E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.08 (exp database)
Log Kaw used: -3.592 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.672
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9532
Biowin2 (Non-Linear Model) : 0.9969
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8131 (weeks )
Biowin4 (Primary Survey Model) : 3.8258 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7919
Biowin6 (MITI Non-Linear Model): 0.9139
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6904
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 168 Pa (1.26 mm Hg)
Log Koa (Koawin est ): 5.672
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.79E-008
Octanol/air (Koa) model: 1.15E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 6.45E-007
Mackay model : 1.43E-006
Octanol/air (Koa) model: 9.23E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 20.7890 E-12 cm3/molecule-sec
Half-Life = 0.515 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.174 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.04E-006 (Junge-Pankow, Mackay avg)
9.23E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 37.15 L/kg (MCI method)
Log Koc: 1.570 (MCI method)
Koc : 154 L/kg (Kow method)
Log Koc: 2.187 (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 = 1.039 (BCF = 10.95 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1182 days (HL = 0.7618 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.110 (BCF = 12.88)
Log BAF Arnot-Gobas method (upper trophic) = 1.110 (BAF = 12.88)
log Kow used: 2.08 (expkow database)
Volatilization from Water:
Henry LC: 0.0705 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.137 hours
Half-Life from Model Lake : 105.1 hours (4.378 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 96.47 percent
Total biodegradation: 0.02 percent
Total sludge adsorption: 0.59 percent
Total to Air: 95.86 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 16.2 12.3 1000
Water 80.8 360 1000
Soil 2.67 720 1000
Sediment 0.273 3.24e+003 0
Persistence Time: 76.2 hr