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CAS Number: 20702-77-6
SMILES : CC1C(C(C(C(O1)OC2C(C(C(OC2Oc3cc(c(c(c3)O)C(=O)CCc4cc(c(cc4)OC)O)O)CO)
O)O)O)O)O
CHEM : neoHesperidin DC
MOL FOR: C28 H36 O15
MOL WT : 612.59
------------------------------ 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) = 0.20
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 874.50 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.85E-028 (Modified Grain method)
VP (Pa, 25 deg C) : 5.14E-026 (Modified Grain method)
Subcooled liquid VP: 1.98E-024 mm Hg (25 deg C, Mod-Grain method)
: 2.63E-022 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 342.1
log Kow used: 0.20 (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:
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.98E-032 atm-m3/mole (3.02E-027 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: 9.071E-031 atm-m3/mole (9.191E-026 Pa-m3/mole)
VP: 3.85E-028 mm Hg (source: MPBPVP)
WS: 342 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.20 (KowWin est)
Log Kaw used: -29.914 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 30.114
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0390
Biowin2 (Non-Linear Model) : 0.1273
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7348 (weeks-months)
Biowin4 (Primary Survey Model) : 3.8940 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7713
Biowin6 (MITI Non-Linear Model): 0.0117
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7556
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): 2.64E-022 Pa (1.98E-024 mm Hg)
Log Koa (Koawin est ): 30.114
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.14E+016
Octanol/air (Koa) model: 3.19E+017
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 = 329.9750 E-12 cm3/molecule-sec
Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 23.338 Min
Ozone Reaction:
No Ozone Reaction Estimation
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 : 1521 L/kg (MCI method)
Log Koc: 3.182 (MCI method)
Koc : 5.611 L/kg (Kow method)
Log Koc: 0.749 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -4.2173 days (HL = 6.064e-005 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.035 (BCF = 0.9233)
Log BAF Arnot-Gobas method (upper trophic) = -0.035 (BAF = 0.9233)
log Kow used: 0.20 (estimated)
Volatilization from Water:
Henry LC: 2.98E-032 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.863E+028 hours (2.026E+027 days)
Half-Life from Model Lake : 5.305E+029 hours (2.21E+028 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 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 3.15e-007 0.778 1000
Water 11.5 900 1000
Soil 87.5 1.8e+003 1000
Sediment 0.982 8.1e+003 0
Persistence Time: 1.85e+003 hr