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CAS Number: 136880-81-4
SMILES : COc1cc2c(cc1)OC(C2CO)c3c(cc(c(c3)O)C=CC(=O))OC
CHEM : (E)-3-[2-hydroxy-4-[(2R,3R)-3-(hydroxymethyl)-5-methoxy-2,3-dihydro-1
-benzofuran-2-yl]-5-methoxyphenyl]prop-2-enal
MOL FOR: C20 H20 O6
MOL WT : 356.38
------------------------------ EPI SUMMARY (v4.00) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 2.60
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 512.20 (Adapted Stein & Brown method)
Melting Pt (deg C): 218.30 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.84E-013 (Modified Grain method)
VP (Pa, 25 deg C) : 9.12E-011 (Modified Grain method)
Subcooled liquid VP: 7.91E-011 mm Hg (25 deg C, Mod-Grain method)
: 1.05E-008 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 417.8
log Kow used: 2.60 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 521.08 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols
Vinyl/Allyl Aldehydes
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.58E-020 atm-m3/mole (6.67E-015 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: 7.677E-016 atm-m3/mole (7.779E-011 Pa-m3/mole)
VP: 6.84E-013 mm Hg (source: MPBPVP)
WS: 418 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.60 (KowWin est)
Log Kaw used: -17.570 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 20.170
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.5875
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4011 (weeks-months)
Biowin4 (Primary Survey Model) : 3.8622 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9586
Biowin6 (MITI Non-Linear Model): 0.8902
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9006
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): 1.05E-008 Pa (7.91E-011 mm Hg)
Log Koa (Koawin est ): 20.170
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 284
Octanol/air (Koa) model: 3.63E+007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 161.6402 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 164.2242 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.794 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.782 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.168000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 0.336000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 6.821 Days (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 3.411 Days (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 633.7 L/kg (MCI method)
Log Koc: 2.802 (MCI method)
Koc : 100.3 L/kg (Kow method)
Log Koc: 2.001 (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 = 1.129 (BCF = 13.44 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.2088 days (HL = 0.06183 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.178 (BCF = 15.06)
Log BAF Arnot-Gobas method (upper trophic) = 1.178 (BAF = 15.06)
log Kow used: 2.60 (estimated)
Volatilization from Water:
Henry LC: 6.58E-020 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.68E+016 hours (6.999E+014 days)
Half-Life from Model Lake : 1.832E+017 hours (7.635E+015 days)
Removal In Wastewater Treatment:
Total removal: 3.41 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 3.31 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 8.01e-009 1.57 1000
Water 12.2 900 1000
Soil 87.3 1.8e+003 1000
Sediment 0.428 8.1e+003 0
Persistence Time: 1.81e+003 hr