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CAS Number: 18696-26-9
SMILES : CN(H)(C)(C)CCOC(=O)C=Cc1cc(c(c(c1)OC)O)OC
CHEM :
MOL FOR: C16 H25 N1 O5
MOL WT : 311.38
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 0.25
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 551.96 (Adapted Stein & Brown method)
Melting Pt (deg C): 236.87 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.72E-013 (Modified Grain method)
VP (Pa, 25 deg C) : 8.95E-011 (Modified Grain method)
Subcooled liquid VP: 1.3E-010 mm Hg (25 deg C, Mod-Grain method)
: 1.73E-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): 6398
log Kow used: 0.25 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 135.16 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acrylates
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.16E-024 atm-m3/mole (7.25E-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: 4.303E-017 atm-m3/mole (4.360E-012 Pa-m3/mole)
VP: 6.72E-013 mm Hg (source: MPBPVP)
WS: 6.4E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.25 (KowWin est)
Log Kaw used: -21.534 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 21.784
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1531
Biowin2 (Non-Linear Model) : 0.9997
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5914 (weeks-months)
Biowin4 (Primary Survey Model) : 3.8214 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7046
Biowin6 (MITI Non-Linear Model): 0.6513
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3232
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): 1.73E-008 Pa (1.3E-010 mm Hg)
Log Koa (Koawin est ): 21.784
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 173
Octanol/air (Koa) model: 1.49E+009
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 = 191.3528 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 194.0128 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.671 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.662 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
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 : 222.6 L/kg (MCI method)
Log Koc: 2.347 (MCI method)
Koc : 15.46 L/kg (Kow method)
Log Koc: 1.189 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.133E-002 L/mol-sec
Kb Half-Life at pH 8: 1.939 years
Kb Half-Life at pH 7: 19.386 years
(Total Kb applies only to esters, carbmates, alkyl halides)
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) = -2.0531 days (HL = 0.008849 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.026 (BCF = 0.9425)
Log BAF Arnot-Gobas method (upper trophic) = -0.026 (BAF = 0.9425)
log Kow used: 0.25 (estimated)
Volatilization from Water:
Henry LC: 7.16E-024 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.443E+020 hours (6.012E+018 days)
Half-Life from Model Lake : 1.574E+021 hours (6.559E+019 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 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 6.1e-013 1.28 1000
Water 14.2 900 1000
Soil 85.6 1.8e+003 1000
Sediment 0.183 8.1e+003 0
Persistence Time: 1.72e+003 hr