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CAS Number: 18607-93-7
SMILES : COc1cc2c(cc1CC=C)OCO2
CHEM : 5-methoxy-6-prop-2-enyl-1,3-benzodioxole
MOL FOR: C11 H12 O3
MOL WT : 192.22
------------------------------ 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): 280.51 (Adapted Stein & Brown method)
Melting Pt (deg C): 66.86 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00221 (Modified Grain method)
VP (Pa, 25 deg C) : 0.295 (Modified Grain method)
Subcooled liquid VP: 0.00546 mm Hg (25 deg C, Mod-Grain method)
: 0.728 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 46.43
log Kow used: 3.53 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.29 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Benzodioxoles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.37E-007 atm-m3/mole (5.44E-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: 1.204E-005 atm-m3/mole (1.220E+000 Pa-m3/mole)
VP: 0.00221 mm Hg (source: MPBPVP)
WS: 46.4 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: -4.658 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.188
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1064
Biowin2 (Non-Linear Model) : 0.9995
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5252 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7332 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7254
Biowin6 (MITI Non-Linear Model): 0.8025
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6373
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): 0.728 Pa (0.00546 mm Hg)
Log Koa (Koawin est ): 8.188
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.12E-006
Octanol/air (Koa) model: 3.78E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000149
Mackay model : 0.00033
Octanol/air (Koa) model: 0.00302
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 230.2514 E-12 cm3/molecule-sec
Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.557 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
Half-Life = 0.955 Days (at 7E11 mol/cm3)
Half-Life = 22.920 Hrs
Fraction sorbed to airborne particulates (phi):
0.000239 (Junge-Pankow, Mackay avg)
0.00302 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 647 L/kg (MCI method)
Log Koc: 2.811 (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 = 1.995 (BCF = 98.94 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0716 days (HL = 0.8481 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.251 (BCF = 178.3)
Log BAF Arnot-Gobas method (upper trophic) = 2.251 (BAF = 178.3)
log Kow used: 3.53 (estimated)
Volatilization from Water:
Henry LC: 5.37E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1513 hours (63.04 days)
Half-Life from Model Lake : 1.662E+004 hours (692.6 days)
Removal In Wastewater Treatment:
Total removal: 13.76 percent
Total biodegradation: 0.19 percent
Total sludge adsorption: 13.54 percent
Total to Air: 0.03 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0489 1.06 1000
Water 18.9 900 1000
Soil 80.4 1.8e+003 1000
Sediment 0.674 8.1e+003 0
Persistence Time: 1.03e+003 hr