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CAS Number: 94-58-6
SMILES : O(c(c(O1)cc(c2)CCC)c2)C1
CHEM : 1,3-Benzodioxole, 5-propyl-
MOL FOR: C10 H12 O2
MOL WT : 164.21
------------------------------ 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) = 3.58
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 247.66 (Adapted Stein & Brown method)
Melting Pt (deg C): 43.51 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0554 (Modified Grain method)
VP (Pa, 25 deg C) : 7.38 (Modified Grain method)
BP (exp database): 228 deg C
Subcooled liquid VP: 0.0816 mm Hg (25 deg C, Mod-Grain method)
: 10.9 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 56.87
log Kow used: 3.58 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.7727 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Benzodioxoles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.22E-005 atm-m3/mole (1.23E+000 Pa-m3/mole)
Group Method: 1.65E-001 atm-m3/mole (1.68E+004 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: 2.105E-004 atm-m3/mole (2.133E+001 Pa-m3/mole)
VP: 0.0554 mm Hg (source: MPBPVP)
WS: 56.9 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.58 (KowWin est)
Log Kaw used: -3.302 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.882
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9879
Biowin2 (Non-Linear Model) : 0.9968
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6452 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6965 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6526
Biowin6 (MITI Non-Linear Model): 0.7944
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6104
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): 10.9 Pa (0.0816 mm Hg)
Log Koa (Koawin est ): 6.882
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.76E-007
Octanol/air (Koa) model: 1.87E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 9.96E-006
Mackay model : 2.21E-005
Octanol/air (Koa) model: 0.00015
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 50.8738 E-12 cm3/molecule-sec
Half-Life = 0.210 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.523 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.6E-005 (Junge-Pankow, Mackay avg)
0.00015 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 207.2 L/kg (MCI method)
Log Koc: 2.316 (MCI method)
Koc : 1040 L/kg (Kow method)
Log Koc: 3.017 (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 = 2.032 (BCF = 107.6 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0807 days (HL = 1.204 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.352 (BCF = 225.2)
Log BAF Arnot-Gobas method (upper trophic) = 2.353 (BAF = 225.2)
log Kow used: 3.58 (estimated)
Volatilization from Water:
Henry LC: 0.165 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.312 hours
Half-Life from Model Lake : 121.8 hours (5.074 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 98.54 percent
Total biodegradation: 0.04 percent
Total sludge adsorption: 8.15 percent
Total to Air: 90.35 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 6.62 5.04 1000
Water 88.6 900 1000
Soil 3.71 1.8e+003 1000
Sediment 1.07 8.1e+003 0
Persistence Time: 88.2 hr