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CAS Number: 520-68-3
SMILES : O=C(OC1C2N(CC1)CC=C2COC(=O)C(C(O)(C)C)(C(O)C)O)C(=CC)C
CHEM : ECHIMIDINE
MOL FOR: C20 H31 N1 O7
MOL WT : 397.47
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 2.33
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 468.66 (Adapted Stein & Brown method)
Melting Pt (deg C): 180.83 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.9E-012 (Modified Grain method)
VP (Pa, 25 deg C) : 6.53E-010 (Modified Grain method)
Subcooled liquid VP: 2.05E-010 mm Hg (25 deg C, Mod-Grain method)
: 2.74E-008 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 334.1
log Kow used: 2.33 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aliphatic Amines
Esters
Methacrylates
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.92E-013 atm-m3/mole (1.94E-008 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: 7.670E-015 atm-m3/mole (7.772E-010 Pa-m3/mole)
VP: 4.9E-012 mm Hg (source: MPBPVP)
WS: 334 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.33 (KowWin est)
Log Kaw used: -11.105 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.435
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4923
Biowin2 (Non-Linear Model) : 0.7255
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0822 (months )
Biowin4 (Primary Survey Model) : 3.2668 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5259
Biowin6 (MITI Non-Linear Model): 0.1034
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.3967
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): 2.73E-008 Pa (2.05E-010 mm Hg)
Log Koa (Koawin est ): 13.435
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 110
Octanol/air (Koa) model: 6.68
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 0.998
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 177.9008 E-12 cm3/molecule-sec
Half-Life = 0.060 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.721 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 50.393749 E-17 cm3/molecule-sec
Half-Life = 0.023 Days (at 7E11 mol/cm3)
Half-Life = 32.747 Min
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
0.998 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 29.62 L/kg (MCI method)
Log Koc: 1.472 (MCI method)
Koc : 15.65 L/kg (Kow method)
Log Koc: 1.194 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.100E-004 L/mol-sec
Kb Half-Life at pH 8: 104.570 years
Kb Half-Life at pH 7: 1045.698 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.201 (BCF = 15.9 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.5862 days (HL = 0.002593 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.518 (BCF = 3.294)
Log BAF Arnot-Gobas method (upper trophic) = 0.518 (BAF = 3.294)
log Kow used: 2.33 (estimated)
Volatilization from Water:
Henry LC: 1.92E-013 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.079E+009 hours (2.533E+008 days)
Half-Life from Model Lake : 6.632E+010 hours (2.763E+009 days)
Removal In Wastewater Treatment:
Total removal: 2.69 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.60 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 0.00546 0.396 1000
Water 28.3 1.44e+003 1000
Soil 71.6 2.88e+003 1000
Sediment 0.0959 1.3e+004 0
Persistence Time: 1.45e+003 hr