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CAS Number: 930050-18-3
SMILES : CCCCCC(=O)NCCc1cc(c(cc1)O)O
CHEM :
MOL FOR: C14 H21 N1 O3
MOL WT : 251.33
------------------------------ 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) = 2.51
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 445.23 (Adapted Stein & Brown method)
Melting Pt (deg C): 187.02 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.58E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 6.1E-008 (Modified Grain method)
Subcooled liquid VP: 2.26E-008 mm Hg (25 deg C, Mod-Grain method)
: 3.02E-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): 639.5
log Kow used: 2.51 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 9895 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Amides
Phenols, Poly
Phenol Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.85E-017 atm-m3/mole (8.97E-012 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: 2.368E-013 atm-m3/mole (2.400E-008 Pa-m3/mole)
VP: 4.58E-010 mm Hg (source: MPBPVP)
WS: 640 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.51 (KowWin est)
Log Kaw used: -14.442 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 16.952
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2328
Biowin2 (Non-Linear Model) : 0.9983
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9258 (weeks )
Biowin4 (Primary Survey Model) : 3.9705 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4360
Biowin6 (MITI Non-Linear Model): 0.3859
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2458
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): 3.01E-006 Pa (2.26E-008 mm Hg)
Log Koa (Koawin est ): 16.952
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.996
Octanol/air (Koa) model: 2.2E+004
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.973
Mackay model : 0.988
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 76.7213 E-12 cm3/molecule-sec
Half-Life = 0.139 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.673 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.98 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4624 L/kg (MCI method)
Log Koc: 3.665 (MCI method)
Koc : 418.4 L/kg (Kow method)
Log Koc: 2.622 (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 = 1.321 (BCF = 20.94 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.3387 days (HL = 0.004584 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.564 (BCF = 3.666)
Log BAF Arnot-Gobas method (upper trophic) = 0.564 (BAF = 3.666)
log Kow used: 2.51 (estimated)
Volatilization from Water:
Henry LC: 8.85E-017 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.049E+013 hours (4.37E+011 days)
Half-Life from Model Lake : 1.144E+014 hours (4.767E+012 days)
Removal In Wastewater Treatment:
Total removal: 3.12 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 3.02 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 7.57e-008 3.35 1000
Water 15.6 360 1000
Soil 82.2 720 1000
Sediment 2.22 3.24e+003 0
Persistence Time: 799 hr