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CAS Number: 11141-17-6
SMILES : CC=C(C)C(=O)OC1CC(OC(=O)C)C(C(=O)OC)(CO3)C2C3C(O)C(C)(C56C(C7)OC8OC=C
C8(O)C7C5(C)O6)C(C(O)(C(=O)OC)O4)C12(C4)
CHEM : Azadirachtin
MOL FOR: C35 H44 O16
MOL WT : 720.73
------------------------------ 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) = -0.77
Log Kow (Exper. database match) = 1.09
Exper. Ref: TOMLIN,C (1997)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 729.50 (Adapted Stein & Brown method)
Melting Pt (deg C): 319.80 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.31E-020 (Modified Grain method)
VP (Pa, 25 deg C) : 1.75E-018 (Modified Grain method)
MP (exp database): 156.5 deg C
VP (exp database): 2.70E-11 mm Hg (3.60E-009 Pa) at 25 deg C
Subcooled liquid VP: 5.39E-010 mm Hg (25 deg C, exp database VP )
: 7.19E-008 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.992
log Kow used: 1.09 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 260 mg/L ( deg C)
Exper. Ref: TOMLIN,C (2003)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 34516 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Epoxides, mono
Esters
Methacrylates
Vinyl/Allyl Ethers
Vinyl/Allyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.75E-025 atm-m3/mole (2.78E-020 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 9.85E-14 atm-m3/mole (9.98E-009 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 4.152E-021 atm-m3/mole (4.207E-016 Pa-m3/mole)
VP: 1.31E-020 mm Hg (source: MPBPVP)
WS: 2.99 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.09 (exp database)
Log Kaw used: -11.395 (exp database)
Log Koa (KOAWIN v1.10 estimate): 12.485
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -1.7644
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 0.7991 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.7304 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7971
Biowin6 (MITI Non-Linear Model): 0.0053
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.8722
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): 7.19E-008 Pa (5.39E-010 mm Hg)
Log Koa (Koawin est ): 12.485
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 41.7
Octanol/air (Koa) model: 0.75
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.999
Mackay model : 1
Octanol/air (Koa) model: 0.984
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 227.0275 E-12 cm3/molecule-sec
Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.565 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 8.268749 E-17 cm3/molecule-sec
Half-Life = 0.139 Days (at 7E11 mol/cm3)
Half-Life = 3.326 Hrs
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
0.984 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3139 L/kg (MCI method)
Log Koc: 3.497 (MCI method)
Koc : 1.321 L/kg (Kow method)
Log Koc: 0.121 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 4.893E-002 L/mol-sec
Kb Half-Life at pH 8: 163.957 days
Kb Half-Life at pH 7: 4.489 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Total Ka (acid-catalyzed) at 25 deg C : 4.210E-003 L/mol-sec
Ka Half-Life at pH 7: 52.170 years
(Total Ka applies to epoxide(s) only)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.386 (BCF = 2.433 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.3252 days (HL = 0.004729 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.062 (BCF = 1.154)
Log BAF Arnot-Gobas method (upper trophic) = 0.062 (BAF = 1.154)
log Kow used: 1.09 (expkow database)
Volatilization from Water:
Henry LC: 9.85E-014 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 1.596E+010 hours (6.649E+008 days)
Half-Life from Model Lake : 1.741E+011 hours (7.253E+009 days)
Removal In Wastewater Treatment:
Total removal: 1.90 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.80 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 0.0086 0.844 1000
Water 6.6 4.32e+003 1000
Soil 91.3 8.64e+003 1000
Sediment 2.08 3.89e+004 0
Persistence Time: 4.5e+003 hr