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CAS Number: 7689-03-4
SMILES : c1ccc2nc3C4=CC(C(O)(CC)C(=O)O5)=C(C5)C(=O)N4Cc3cc2c1
CHEM : Camptothecin
MOL FOR: C20 H16 N2 O4
MOL WT : 348.36
------------------------------ 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) = -0.15
Log Kow (Exper. database match) = 1.74
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 573.91 (Adapted Stein & Brown method)
Melting Pt (deg C): 247.12 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.76E-015 (Modified Grain method)
VP (Pa, 25 deg C) : 5.01E-013 (Modified Grain method)
Subcooled liquid VP: 9.69E-013 mm Hg (25 deg C, Mod-Grain method)
: 1.29E-010 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 207
log Kow used: 1.74 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 39991 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Acrylamides
Vinyl/Allyl Alcohols
Amides
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.79E-017 atm-m3/mole (2.83E-012 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: 8.326E-018 atm-m3/mole (8.436E-013 Pa-m3/mole)
VP: 3.76E-015 mm Hg (source: MPBPVP)
WS: 207 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.74 (exp database)
Log Kaw used: -14.943 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 16.683
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7821
Biowin2 (Non-Linear Model) : 0.9573
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3032 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6261 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2749
Biowin6 (MITI Non-Linear Model): 0.0685
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.6258
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): 1.29E-010 Pa (9.69E-013 mm Hg)
Log Koa (Koawin est ): 16.683
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.32E+004
Octanol/air (Koa) model: 1.18E+004
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 = 92.6270 E-12 cm3/molecule-sec
Half-Life = 0.115 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.386 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 63.180000 E-17 cm3/molecule-sec
Half-Life = 0.018 Days (at 7E11 mol/cm3)
Half-Life = 26.120 Min
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 : 1151 L/kg (MCI method)
Log Koc: 3.061 (MCI method)
Koc : 23.08 L/kg (Kow method)
Log Koc: 1.363 (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 = 0.815 (BCF = 6.532 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -3.0306 days (HL = 0.000932 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.252 (BCF = 1.785)
Log BAF Arnot-Gobas method (upper trophic) = 0.252 (BAF = 1.785)
log Kow used: 1.74 (expkow database)
Volatilization from Water:
Henry LC: 2.79E-017 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.917E+013 hours (1.632E+012 days)
Half-Life from Model Lake : 4.273E+014 hours (1.78E+013 days)
Removal In Wastewater Treatment:
Total removal: 2.07 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.97 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 0.00031 0.376 1000
Water 11.8 900 1000
Soil 87.4 1.8e+003 1000
Sediment 0.757 8.1e+003 0
Persistence Time: 1.81e+003 hr