This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Num: 000130-89-2
SMILES : O(c(ccc1nc2)cc1c(c2)C(O)C(N(H)(CL)(CC3)CC4C=C)CC43)C
CHEM : Cinchonan-9-ol, 6 -methoxy-, monohydrochloride, (8à,9R)-
MOL FOR: C20 H25 CL1 N2 O2
MOL WT : 360.89
------------------------------ 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) = 1.78
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 614.16 (Adapted Stein & Brown method)
Melting Pt (deg C): 265.92 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.22E-015 (Modified Grain method)
VP (Pa, 25 deg C) : 2.96E-013 (Modified Grain method)
MP (exp database): 159 deg C
Subcooled liquid VP: 5.25E-014 mm Hg (25 deg C, Mod-Grain method)
: 6.99E-012 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 161.6
log Kow used: 1.78 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 4.76e+004 mg/L (25 deg C)
Exper. Ref: SEIDELL,A (1941)
Water Sol (Exper. database match) = 1.16e+004 mg/L (25 deg C)
Exper. Ref: SEIDELL,A (1941)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 29.605 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Benzyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.41E-023 atm-m3/mole (5.48E-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: 6.523E-018 atm-m3/mole (6.610E-013 Pa-m3/mole)
VP: 2.22E-015 mm Hg (source: MPBPVP)
WS: 162 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.78 (KowWin est)
Log Kaw used: -20.655 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 22.435
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8664
Biowin2 (Non-Linear Model) : 0.7773
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5035 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5336 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1522
Biowin6 (MITI Non-Linear Model): 0.0222
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3967
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): 7E-012 Pa (5.25E-014 mm Hg)
Log Koa (Koawin est ): 22.435
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.29E+005
Octanol/air (Koa) model: 6.68E+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 = 154.1943 E-12 cm3/molecule-sec
Half-Life = 0.069 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.832 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 : 1.769E+004 L/kg (MCI method)
Log Koc: 4.248 (MCI method)
Koc : 30.82 L/kg (Kow method)
Log Koc: 1.489 (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) = -0.7219 days (HL = 0.1897 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.791 (BCF = 6.18)
Log BAF Arnot-Gobas method (upper trophic) = 0.791 (BAF = 6.18)
log Kow used: 1.78 (estimated)
Volatilization from Water:
Henry LC: 5.41E-023 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.056E+019 hours (8.566E+017 days)
Half-Life from Model Lake : 2.243E+020 hours (9.345E+018 days)
Removal In Wastewater Treatment:
Total removal: 2.09 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.99 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 6.08e-010 1.55 1000
Water 9.61 900 1000
Soil 80.6 1.8e+003 1000
Sediment 9.81 8.1e+003 0
Persistence Time: 2.04e+003 hr