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CAS Number: 114977-28-5
SMILES : O=C(OC(C)(C)C)NC(c1ccccc1)C(O)C(=O)(OC2C(C)=C3C(C)(C)C(C(OC(=O)(c6ccc
cc6))C(C(CO5)(OC(=O)(C))C5CC4O)C4(C)C(=O)(C3O))(O)C2)
CHEM : Docetaxol
MOL FOR: C43 H53 N1 O14
MOL WT : 807.90
------------------------------ 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) = 2.83
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 883.34 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.61E-027 (Modified Grain method)
VP (Pa, 25 deg C) : 7.47E-025 (Modified Grain method)
MP (exp database): 232 deg C
Subcooled liquid VP: 9.47E-025 mm Hg (25 deg C, Mod-Grain method)
: 1.26E-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): 0.02518
log Kow used: 2.83 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4.5646 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Vinyl/Allyl Ketones
Vinyl/Allyl Alcohols
Carbamate Esters
Oxetanes
a-,b-Ketone alcohol
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.09E-024 atm-m3/mole (8.20E-019 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: 2.368E-025 atm-m3/mole (2.400E-020 Pa-m3/mole)
VP: 5.61E-027 mm Hg (source: MPBPVP)
WS: 0.0252 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.83 (KowWin est)
Log Kaw used: -21.481 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 24.311
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4372
Biowin2 (Non-Linear Model) : 0.3181
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.2199 (recalcitrant)
Biowin4 (Primary Survey Model) : 3.1616 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3960
Biowin6 (MITI Non-Linear Model): 0.0029
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.9810
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): 1.26E-022 Pa (9.47E-025 mm Hg)
Log Koa (Koawin est ): 24.311
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.38E+016
Octanol/air (Koa) model: 5.02E+011
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 = 221.8844 E-12 cm3/molecule-sec
Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.578 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 : 1.848E+006 L/kg (MCI method)
Log Koc: 6.267 (MCI method)
Koc : 34.44 L/kg (Kow method)
Log Koc: 1.537 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.052E-002 L/mol-sec
Kb Half-Life at pH 8: 262.828 days
Kb Half-Life at pH 7: 7.196 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.282 (BCF = 19.13 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -4.5401 days (HL = 2.883e-005 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.622 (BCF = 4.188)
Log BAF Arnot-Gobas method (upper trophic) = 0.622 (BAF = 4.188)
log Kow used: 2.83 (estimated)
Volatilization from Water:
Henry LC: 8.09E-024 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.057E+020 hours (8.571E+018 days)
Half-Life from Model Lake : 2.244E+021 hours (9.35E+019 days)
Removal In Wastewater Treatment:
Total removal: 4.48 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 4.37 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 0.00175 0.383 1000
Water 0.914 4.32e+003 1000
Soil 41.1 8.64e+003 1000
Sediment 58 3.89e+004 0
Persistence Time: 1.03e+004 hr