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CAS Num: 000153-18-4
SMILES : O=C1c2c(O)cc(O)cc2OC(c3cc(O)c(O)cc3)=C1OC4C(O)C(O)C(COCC5OC(O)C(O)C(O
)C5O)OC4
CHEM : Rutin
MOL FOR: C27 H30 O16
MOL WT : 610.53
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = -2.02
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 916.03 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.21E-027 (Modified Grain method)
VP (Pa, 25 deg C) : 8.28E-025 (Modified Grain method)
MP (exp database): 125.0 deg C
Subcooled liquid VP: 6.16E-026 mm Hg (25 deg C, Mod-Grain method)
: 8.21E-024 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2.756e+004
log Kow used: -2.02 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 125 mg/L ( deg C)
Exper. Ref: MERCK INDEX (1989)
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 Ketones
Vinyl/Allyl Ethers
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.17E-039 atm-m3/mole (3.21E-034 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: 1.810E-031 atm-m3/mole (1.834E-026 Pa-m3/mole)
VP: 6.21E-027 mm Hg (source: MPBPVP)
WS: 2.76E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -2.02 (KowWin est)
Log Kaw used: -36.887 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 34.867
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6218
Biowin2 (Non-Linear Model) : 0.0007
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9200 (weeks )
Biowin4 (Primary Survey Model) : 3.9183 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7100
Biowin6 (MITI Non-Linear Model): 0.0077
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5225
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): 8.21E-024 Pa (6.16E-026 mm Hg)
Log Koa (Koawin est ): 34.867
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.65E+017
Octanol/air (Koa) model: 1.81E+022
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 = 428.4927 E-12 cm3/molecule-sec
Half-Life = 0.025 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 17.973 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 52.500000 E-17 cm3/molecule-sec
Half-Life = 0.022 Days (at 7E11 mol/cm3)
Half-Life = 31.433 Min
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 : 794 L/kg (MCI method)
Log Koc: 2.900 (MCI method)
Koc : 0.3479 L/kg (Kow method)
Log Koc: -0.459 (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) = -5.0470 days (HL = 8.974e-006 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8932)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.8932)
log Kow used: -2.02 (estimated)
Volatilization from Water:
Henry LC: 3.17E-039 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.564E+035 hours (1.902E+034 days)
Half-Life from Model Lake : 4.978E+036 hours (2.074E+035 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 4.92e-015 0.279 1000
Water 16.4 360 1000
Soil 83.1 720 1000
Sediment 0.475 3.24e+003 0
Persistence Time: 781 hr