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CAS Number: 749-49-5
SMILES : O(c(ccc(nccc1C(O)C(N(H)(OC(=O)C(O)C)(CCC2C3C=C)C3)C2)c14)c4)C
CHEM : Quinine lactate
MOL FOR: C23 H30 N2 O5
MOL WT : 414.51
------------------------------ 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) = 1.47
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 690.45 (Adapted Stein & Brown method)
Melting Pt (deg C): 301.56 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.92E-020 (Modified Grain method)
VP (Pa, 25 deg C) : 3.89E-018 (Modified Grain method)
Subcooled liquid VP: 3.59E-017 mm Hg (25 deg C, Mod-Grain method)
: 4.78E-015 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 138.7
log Kow used: 1.47 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 1e+005 mg/L (15 deg C)
Exper. Ref: SEIDELL,A (1941)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 225.97 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Benzyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.61E-023 atm-m3/mole (7.71E-018 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: 1.148E-022 atm-m3/mole (1.163E-017 Pa-m3/mole)
VP: 2.92E-020 mm Hg (source: MPBPVP)
WS: 139 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.47 (KowWin est)
Log Kaw used: -20.507 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 21.977
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9996
Biowin2 (Non-Linear Model) : 0.8329
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5450 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5857 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1035
Biowin6 (MITI Non-Linear Model): 0.0120
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5094
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): 4.79E-015 Pa (3.59E-017 mm Hg)
Log Koa (Koawin est ): 21.977
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.27E+008
Octanol/air (Koa) model: 2.33E+009
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 = 156.6065 E-12 cm3/molecule-sec
Half-Life = 0.068 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.820 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
Half-Life = 0.955 Days (at 7E11 mol/cm3)
Half-Life = 22.920 Hrs
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 : 345.5 L/kg (MCI method)
Log Koc: 2.538 (MCI method)
Koc : 4.749 L/kg (Kow method)
Log Koc: 0.677 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 4.540E+001 L/mol-sec
Kb Half-Life at pH 8: 4.240 hours
Kb Half-Life at pH 7: 1.767 days
(Total Kb applies only to esters, carbmates, alkyl halides)
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) = -0.9620 days (HL = 0.1091 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.521 (BCF = 3.317)
Log BAF Arnot-Gobas method (upper trophic) = 0.521 (BAF = 3.317)
log Kow used: 1.47 (estimated)
Volatilization from Water:
Henry LC: 7.61E-023 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.566E+019 hours (6.527E+017 days)
Half-Life from Model Lake : 1.709E+020 hours (7.12E+018 days)
Removal In Wastewater Treatment:
Total removal: 1.96 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.87 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 3.33e-005 1.53 1000
Water 13.1 900 1000
Soil 86.6 1.8e+003 1000
Sediment 0.254 8.1e+003 0
Persistence Time: 1.77e+003 hr