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CAS Number: 880645-41-0
SMILES : CCCCCCCCCCCCCCCCCCCCCCN(CL)(C)(C)CCCNC(=O)C=Cc1ccc(cc1)OC
CHEM :
MOL FOR: C37 H67 CL1 N2 O2
MOL WT : 607.41
------------------------------ 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) = 8.90
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 835.15 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.9E-021 (Modified Grain method)
VP (Pa, 25 deg C) : 9.21E-019 (Modified Grain method)
Subcooled liquid VP: 3.54E-017 mm Hg (25 deg C, Mod-Grain method)
: 4.72E-015 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3.607e-006
log Kow used: 8.90 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6.0741e-007 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Acrylamides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.31E-018 atm-m3/mole (1.33E-013 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: 1.529E-015 atm-m3/mole (1.549E-010 Pa-m3/mole)
VP: 6.9E-021 mm Hg (source: MPBPVP)
WS: 3.61E-006 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 8.90 (KowWin est)
Log Kaw used: -16.271 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 25.171
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9089
Biowin2 (Non-Linear Model) : 0.7626
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0429 (months )
Biowin4 (Primary Survey Model) : 3.5230 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4506
Biowin6 (MITI Non-Linear Model): 0.1648
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5325
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): 4.72E-015 Pa (3.54E-017 mm Hg)
Log Koa (Koawin est ): 25.171
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.36E+008
Octanol/air (Koa) model: 3.64E+012
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 = 104.4716 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 107.1316 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.229 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.198 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]
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 : 2.377E+008 L/kg (MCI method)
Log Koc: 8.376 (MCI method)
Koc : 6.182E+005 L/kg (Kow method)
Log Koc: 5.791 (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 = 1.850 (BCF = 70.79 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.4065 days (HL = 25.5 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.779 (BCF = 60.14)
Log BAF Arnot-Gobas method (upper trophic) = 4.542 (BAF = 3.485e+004)
log Kow used: 8.90 (estimated)
Volatilization from Water:
Henry LC: 1.31E-018 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.101E+015 hours (4.59E+013 days)
Half-Life from Model Lake : 1.202E+016 hours (5.007E+014 days)
Removal In Wastewater Treatment:
Total removal: 94.03 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.25 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 0.0184 2.25 1000
Water 1.39 1.44e+003 1000
Soil 32.1 2.88e+003 1000
Sediment 66.5 1.3e+004 0
Persistence Time: 4.87e+003 hr