This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Number: 77795-17-6
SMILES : COC1=CC(=CCC1O)C=CC=CC(=O)N2CCCCC2
CHEM :
MOL FOR: C17 H23 N1 O3
MOL WT : 289.38
------------------------------ 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) = 2.13
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 427.92 (Adapted Stein & Brown method)
Melting Pt (deg C): 163.28 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.05E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 1.4E-007 (Modified Grain method)
Subcooled liquid VP: 2.77E-008 mm Hg (25 deg C, Mod-Grain method)
: 3.7E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 213.8
log Kow used: 2.13 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 36025 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Ethers
Acrylamides
Vinyl/Allyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.17E-013 atm-m3/mole (2.20E-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: 1.870E-012 atm-m3/mole (1.895E-007 Pa-m3/mole)
VP: 1.05E-009 mm Hg (source: MPBPVP)
WS: 214 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.13 (KowWin est)
Log Kaw used: -11.052 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.182
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6313
Biowin2 (Non-Linear Model) : 0.3272
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6568 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7554 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3088
Biowin6 (MITI Non-Linear Model): 0.0714
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.0576
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): 3.69E-006 Pa (2.77E-008 mm Hg)
Log Koa (Koawin est ): 13.182
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.812
Octanol/air (Koa) model: 3.73
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.967
Mackay model : 0.985
Octanol/air (Koa) model: 0.997
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 325.5796 E-12 cm3/molecule-sec
Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 23.654 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 171.922485 E-17 cm3/molecule-sec
Half-Life = 0.007 Days (at 7E11 mol/cm3)
Half-Life = 9.599 Min
Fraction sorbed to airborne particulates (phi):
0.976 (Junge-Pankow, Mackay avg)
0.997 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 188.7 L/kg (MCI method)
Log Koc: 2.276 (MCI method)
Koc : 35.8 L/kg (Kow method)
Log Koc: 1.554 (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 = 1.074 (BCF = 11.85 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8756 days (HL = 0.1332 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.039 (BCF = 10.94)
Log BAF Arnot-Gobas method (upper trophic) = 1.039 (BAF = 10.94)
log Kow used: 2.13 (estimated)
Volatilization from Water:
Henry LC: 2.17E-013 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.59E+009 hours (1.912E+008 days)
Half-Life from Model Lake : 5.007E+010 hours (2.086E+009 days)
Removal In Wastewater Treatment:
Total removal: 2.38 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.29 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 6.5e-005 0.133 1000
Water 14.7 900 1000
Soil 85.1 1.8e+003 1000
Sediment 0.165 8.1e+003 0
Persistence Time: 1.69e+003 hr