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CAS Number: 50-54-4
SMILES : c1cc(C(O)C3N(CC4C=C)CCC4C3)c2cc(OC)ccc2n1(H)OS(=O)(=O)On5(H)c6ccc(OC)
cc6c(C(O)C7N(CC8C=C)CCC8C7)cc5
CHEM : Cinchonan-9-ol, 6 -methoxy-, (9S)-, sulfate (2:1) (salt)
MOL FOR: C40 H50 N4 O8 S1
MOL WT : 746.93
------------------------------ EPI SUMMARY (v4.10) --------------------------
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 v1.68 estimate) = 5.40
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 903.10 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 9.87E-027 (Modified Grain method)
VP (Pa, 25 deg C) : 1.32E-024 (Modified Grain method)
MP (exp database): 235.2 deg C
Subcooled liquid VP: 1.82E-024 mm Hg (25 deg C, Mod-Grain method)
: 2.43E-022 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.0003306
log Kow used: 5.40 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 1.05e+004 mg/L (25 deg C)
Exper. Ref: SEIDELL,A (1941)
Water Sol (Exper. database match) = 1430 mg/L (25 deg C)
Exper. Ref: SEIDELL,A (1941)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.5105e-006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aliphatic Amines
Benzyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : Incomplete
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: 2.934E-023 atm-m3/mole (2.973E-018 Pa-m3/mole)
VP: 9.87E-027 mm Hg (source: MPBPVP)
WS: 0.000331 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Can Not Estimate (can not calculate HenryLC)
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5627
Biowin2 (Non-Linear Model) : 0.0049
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.2427 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.6072 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.6338
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.9039
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): 2.43E-022 Pa (1.82E-024 mm Hg)
Log Koa (): not available
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.24E+016
Octanol/air (Koa) model: not available
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: not available
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 340.3886 E-12 cm3/molecule-sec
Half-Life = 0.031 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 22.624 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 2.400000 E-17 cm3/molecule-sec
Half-Life = 0.477 Days (at 7E11 mol/cm3)
Half-Life = 11.460 Hrs
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
not available (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.393E+007 L/kg (MCI method)
Log Koc: 7.379 (MCI method)
Koc : 1705 L/kg (Kow method)
Log Koc: 3.232 (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 = 1.000 (BCF = 10 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9702 days (HL = 0.1071 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.646 (BCF = 44.24)
Log BAF Arnot-Gobas method (upper trophic) = 1.646 (BAF = 44.25)
log Kow used: 5.40 (estimated)
Volatilization from Water:
Henry LC: 2.93E-023 atm-m3/mole (calculated from VP/WS)
Half-Life from Model River: 5.453E+019 hours (2.272E+018 days)
Half-Life from Model Lake : 5.949E+020 hours (2.479E+019 days)
Removal In Wastewater Treatment:
Total removal: 86.88 percent
Total biodegradation: 0.74 percent
Total sludge adsorption: 86.15 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 0.00302 0.708 1000
Water 0.712 4.32e+003 1000
Soil 39.4 8.64e+003 1000
Sediment 59.9 3.89e+004 0
Persistence Time: 1.08e+004 hr