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CAS Number: 495-85-2
SMILES : O(CO1)c(ccc2C=CC3C(OC)=CCC(=O)O3)c1c2
CHEM : Methysticin
MOL FOR: C15 H14 O5
MOL WT : 274.28
------------------------------ 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) = 1.72
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 415.96 (Adapted Stein & Brown method)
Melting Pt (deg C): 152.68 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.53E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 3.37E-005 (Modified Grain method)
MP (exp database): 137 deg C
Subcooled liquid VP: 3.39E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000452 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 582
log Kow used: 1.72 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 38.976 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Vinyl/Allyl Ethers
Benzodioxoles
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.61E-010 atm-m3/mole (7.71E-005 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: 1.569E-010 atm-m3/mole (1.590E-005 Pa-m3/mole)
VP: 2.53E-007 mm Hg (source: MPBPVP)
WS: 582 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.72 (KowWin est)
Log Kaw used: -7.507 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.227
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7076
Biowin2 (Non-Linear Model) : 0.9861
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6084 (weeks-months)
Biowin4 (Primary Survey Model) : 3.8255 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7274
Biowin6 (MITI Non-Linear Model): 0.5989
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3197
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): 0.000452 Pa (3.39E-006 mm Hg)
Log Koa (Koawin est ): 9.227
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00664
Octanol/air (Koa) model: 0.000414
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.193
Mackay model : 0.347
Octanol/air (Koa) model: 0.0321
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 193.2689 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 200.8689 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.664 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.639 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 43.793751 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 50.618752 E-17 cm3/molecule-sec [Trans-]
Half-Life = 0.628 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 0.543 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
0.27 (Junge-Pankow, Mackay avg)
0.0321 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 144.6 L/kg (MCI method)
Log Koc: 2.160 (MCI method)
Koc : 67.94 L/kg (Kow method)
Log Koc: 1.832 (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 = 0.805 (BCF = 6.378 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.0173 days (HL = 0.09609 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.694 (BCF = 4.948)
Log BAF Arnot-Gobas method (upper trophic) = 0.694 (BAF = 4.948)
log Kow used: 1.72 (estimated)
Volatilization from Water:
Henry LC: 7.61E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.274E+006 hours (5.309E+004 days)
Half-Life from Model Lake : 1.39E+007 hours (5.792E+005 days)
Removal In Wastewater Treatment:
Total removal: 2.06 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.96 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 0.00551 0.426 1000
Water 17.4 900 1000
Soil 82.4 1.8e+003 1000
Sediment 0.156 8.1e+003 0
Persistence Time: 1.4e+003 hr