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CAS Number: 35337-98-5
SMILES : CC1C(=O)OC2CCN3(C2C(=CC3)COC(=O)C(C1(C)O)(C)O)=O
CHEM :
MOL FOR: C16 H23 N1 O7
MOL WT : 341.36
------------------------------ 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) = -1.95
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 650.07 (Adapted Stein & Brown method)
Melting Pt (deg C): 282.70 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.12E-018 (Modified Grain method)
VP (Pa, 25 deg C) : 1.5E-016 (Modified Grain method)
Subcooled liquid VP: 7.98E-016 mm Hg (25 deg C, Mod-Grain method)
: 1.06E-013 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3.215e+005
log Kow used: -1.95 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 23977 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aliphatic Amines
Esters
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.08E-019 atm-m3/mole (1.09E-014 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: 1.565E-024 atm-m3/mole (1.585E-019 Pa-m3/mole)
VP: 1.12E-018 mm Hg (source: MPBPVP)
WS: 3.22E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -1.95 (KowWin est)
Log Kaw used: -17.355 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 15.405
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5655
Biowin2 (Non-Linear Model) : 0.9465
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3010 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5063 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6337
Biowin6 (MITI Non-Linear Model): 0.3232
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.6003
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): 1.06E-013 Pa (7.98E-016 mm Hg)
Log Koa (Koawin est ): 15.405
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.82E+007
Octanol/air (Koa) model: 624
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 = 117.5571 E-12 cm3/molecule-sec
Half-Life = 0.091 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.092 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec
Half-Life = 0.027 Days (at 7E11 mol/cm3)
Half-Life = 38.378 Min
Reaction With Nitrate Radicals May Be Important!
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 : 10 L/kg (MCI method)
Log Koc: 1.000 (MCI method)
Koc : 0.06715 L/kg (Kow method)
Log Koc: -1.173 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -3.2242 days (HL = 0.0005967 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8932)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.8932)
log Kow used: -1.95 (estimated)
Volatilization from Water:
Henry LC: 1.08E-019 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.002E+016 hours (4.173E+014 days)
Half-Life from Model Lake : 1.093E+017 hours (4.553E+015 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 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 0.00268 0.495 1000
Water 35.6 900 1000
Soil 64.3 1.8e+003 1000
Sediment 0.0849 8.1e+003 0
Persistence Time: 1.09e+003 hr