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CAS Number: 531-29-3
SMILES : O(c2c(cc(C=CCO)cc2)OC)C1OC(C(C(C1O)O)O)CO
CHEM : Coniferin
MOL FOR: C16 H22 O8
MOL WT : 342.35
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = -1.08
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 542.67 (Adapted Stein & Brown method)
Melting Pt (deg C): 232.53 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.33E-015 (Modified Grain method)
VP (Pa, 25 deg C) : 5.78E-013 (Modified Grain method)
Subcooled liquid VP: 7.43E-013 mm Hg (25 deg C, Mod-Grain method)
: 9.91E-011 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 5.797e+004
log Kow used: -1.08 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.00E-018 atm-m3/mole (2.03E-013 Pa-m3/mole)
Group Method: 2.56E-028 atm-m3/mole (2.60E-023 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: 3.365E-020 atm-m3/mole (3.409E-015 Pa-m3/mole)
VP: 4.33E-015 mm Hg (source: MPBPVP)
WS: 5.8E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -1.08 (KowWin est)
Log Kaw used: -16.087 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 15.007
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2947
Biowin2 (Non-Linear Model) : 0.9919
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1176 (weeks )
Biowin4 (Primary Survey Model) : 4.1456 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.0898
Biowin6 (MITI Non-Linear Model): 0.7006
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.3350
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 9.91E-011 Pa (7.43E-013 mm Hg)
Log Koa (Koawin est ): 15.007
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.03E+004
Octanol/air (Koa) model: 249
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 = 140.1624 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 147.7624 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.916 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.869 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 6.825000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]
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 : 54.3 L/kg (MCI method)
Log Koc: 1.735 (MCI method)
Koc : 0.3358 L/kg (Kow method)
Log Koc: -0.474 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.2921 days (HL = 0.005104 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.048 (BCF = 0.8946)
Log BAF Arnot-Gobas method (upper trophic) = -0.048 (BAF = 0.8946)
log Kow used: -1.08 (estimated)
Volatilization from Water:
Henry LC: 2E-018 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.417E+014 hours (2.257E+013 days)
Half-Life from Model Lake : 5.909E+015 hours (2.462E+014 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 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 6.95e-005 1.26 1000
Water 21.5 360 1000
Soil 78.4 720 1000
Sediment 0.0875 3.24e+003 0
Persistence Time: 722 hr