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CAS Number: 78886-66-5
SMILES : CC=CC=CC=CCCC=CC=CC(=O)NCC(C)(C)O
CHEM :
MOL FOR: C18 H27 N1 O2
MOL WT : 289.42
------------------------------ 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) = 4.02
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 448.01 (Adapted Stein & Brown method)
Melting Pt (deg C): 172.55 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.07E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 2.76E-008 (Modified Grain method)
Subcooled liquid VP: 6.98E-009 mm Hg (25 deg C, Mod-Grain method)
: 9.31E-007 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 5.224
log Kow used: 4.02 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 255.17 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Acrylamides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.55E-012 atm-m3/mole (9.68E-007 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: 1.509E-011 atm-m3/mole (1.529E-006 Pa-m3/mole)
VP: 2.07E-010 mm Hg (source: MPBPVP)
WS: 5.22 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.02 (KowWin est)
Log Kaw used: -9.408 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.428
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7444
Biowin2 (Non-Linear Model) : 0.8469
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5916 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7512 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2567
Biowin6 (MITI Non-Linear Model): 0.0515
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.2797
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): 9.31E-007 Pa (6.98E-009 mm Hg)
Log Koa (Koawin est ): 13.428
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.22
Octanol/air (Koa) model: 6.58
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.991
Mackay model : 0.996
Octanol/air (Koa) model: 0.998
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 241.9990 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 248.4590 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.530 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.517 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 11.098750 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 11.667500 E-17 cm3/molecule-sec [Trans-]
Half-Life = 2.478 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 2.357 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
0.994 (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 : 1701 L/kg (MCI method)
Log Koc: 3.231 (MCI method)
Koc : 514.8 L/kg (Kow method)
Log Koc: 2.712 (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 = 2.319 (BCF = 208.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1071 days (HL = 0.7815 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.405 (BCF = 253.9)
Log BAF Arnot-Gobas method (upper trophic) = 2.405 (BAF = 254)
log Kow used: 4.02 (estimated)
Volatilization from Water:
Henry LC: 9.55E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.043E+008 hours (4.346E+006 days)
Half-Life from Model Lake : 1.138E+009 hours (4.741E+007 days)
Removal In Wastewater Treatment:
Total removal: 30.99 percent
Total biodegradation: 0.33 percent
Total sludge adsorption: 30.66 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 0.00799 0.743 1000
Water 13 900 1000
Soil 85.8 1.8e+003 1000
Sediment 1.24 8.1e+003 0
Persistence Time: 1.57e+003 hr