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CAS Number: 484-31-1
SMILES : COc1c(CC=C)cc2OCOc2c1OC
CHEM : Dill Apiole
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) = 3.61
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 310.92 (Adapted Stein & Brown method)
Melting Pt (deg C): 94.04 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00245 (Modified Grain method)
VP (Pa, 25 deg C) : 0.326 (Modified Grain method)
MP (exp database): 29.5 deg C
BP (exp database): 294 deg C
Subcooled liquid VP: 0.00268 mm Hg (25 deg C, Mod-Grain method)
: 0.358 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 27.68
log Kow used: 3.61 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.79 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Benzodioxoles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.18E-008 atm-m3/mole (3.22E-003 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: 2.588E-005 atm-m3/mole (2.623E+000 Pa-m3/mole)
VP: 0.00245 mm Hg (source: MPBPVP)
WS: 27.7 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.61 (KowWin est)
Log Kaw used: -5.886 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.496
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2241
Biowin2 (Non-Linear Model) : 0.9999
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4007 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7670 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8235
Biowin6 (MITI Non-Linear Model): 0.8528
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8312
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): 0.357 Pa (0.00268 mm Hg)
Log Koa (Koawin est ): 9.496
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.4E-006
Octanol/air (Koa) model: 0.000769
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000303
Mackay model : 0.000671
Octanol/air (Koa) model: 0.058
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 231.0810 E-12 cm3/molecule-sec
Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.555 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):
0.000487 (Junge-Pankow, Mackay avg)
0.058 (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 : 1081 L/kg (Kow method)
Log Koc: 3.034 (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 = 2.049 (BCF = 111.9 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2144 days (HL = 0.6104 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.206 (BCF = 160.8)
Log BAF Arnot-Gobas method (upper trophic) = 2.206 (BAF = 160.8)
log Kow used: 3.61 (estimated)
Volatilization from Water:
Henry LC: 3.18E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.745E+004 hours (1144 days)
Half-Life from Model Lake : 2.996E+005 hours (1.248E+004 days)
Removal In Wastewater Treatment:
Total removal: 15.79 percent
Total biodegradation: 0.21 percent
Total sludge adsorption: 15.58 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 0.039 1.06 1000
Water 16.7 900 1000
Soil 81.4 1.8e+003 1000
Sediment 1.95 8.1e+003 0
Persistence Time: 1.15e+003 hr