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 Number: 33069-62-4
SMILES : C5C2(C3C(C6(C(C(=C(C)C(C6)OC(=O)(C(C(c7ccccc7)NC(=O)(c4ccccc4))O))C(C
(=O)(C3(C(O)CC2O5)C))OC(=O)(C))(C)C)O)OC(=O)(c1ccccc1))OC(=O)(C)
CHEM : Paclitaxel
MOL FOR: C47 H51 N1 O14
MOL WT : 853.93
------------------------------ 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) = 3.31
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 990.72 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.21E-032 (Modified Grain method)
VP (Pa, 25 deg C) : 2.95E-030 (Modified Grain method)
Subcooled liquid VP: 1.13E-028 mm Hg (25 deg C, Mod-Grain method)
: 1.51E-026 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.004847
log Kow used: 3.31 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.737 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Vinyl/Allyl Ketones
Amides
Oxetanes
a-,b-Ketone alcohol
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.09E-029 atm-m3/mole (2.12E-024 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: 2.318E-028 atm-m3/mole (2.349E-023 Pa-m3/mole)
VP: 1E-030 mm Hg (source: MPBPVP)
WS: 0.00485 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.31 (KowWin est)
Log Kaw used: -27.068 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 30.378
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8734
Biowin2 (Non-Linear Model) : 0.9988
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.3251 (recalcitrant)
Biowin4 (Primary Survey Model) : 3.3648 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5844
Biowin6 (MITI Non-Linear Model): 0.0060
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.2754
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): 1.51E-026 Pa (1.13E-028 mm Hg)
Log Koa (Koawin est ): 30.378
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.99E+020
Octanol/air (Koa) model: 5.86E+017
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 = 214.9846 E-12 cm3/molecule-sec
Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.597 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 48.059372 E-17 cm3/molecule-sec
Half-Life = 0.024 Days (at 7E11 mol/cm3)
Half-Life = 34.337 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 : 6.482E+006 L/kg (MCI method)
Log Koc: 6.812 (MCI method)
Koc : 45.27 L/kg (Kow method)
Log Koc: 1.656 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.218E-001 L/mol-sec
Kb Half-Life at pH 8: 65.841 days
Kb Half-Life at pH 7: 1.803 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.594 (BCF = 39.29 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -4.9209 days (HL = 1.2e-005 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.806 (BCF = 6.402)
Log BAF Arnot-Gobas method (upper trophic) = 0.806 (BAF = 6.402)
log Kow used: 3.31 (estimated)
Volatilization from Water:
Henry LC: 2.09E-029 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 8.186E+025 hours (3.411E+024 days)
Half-Life from Model Lake : 8.93E+026 hours (3.721E+025 days)
Removal In Wastewater Treatment:
Total removal: 9.38 percent
Total biodegradation: 0.15 percent
Total sludge adsorption: 9.23 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 0.0017 0.387 1000
Water 0.761 4.32e+003 1000
Soil 39.6 8.64e+003 1000
Sediment 59.6 3.89e+004 0
Persistence Time: 1.07e+004 hr