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CAS Number: 59227-89-3
SMILES : N1(CCCCCCCCCCCC)C(=O)CCCCC1
CHEM : Laurocapram
MOL FOR: C18 H35 N1 O1
MOL WT : 281.49
------------------------------ 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) = 6.28
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 392.34 (Adapted Stein & Brown method)
Melting Pt (deg C): 139.27 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.28E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0017 (Modified Grain method)
MP (exp database): -7 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.06836
log Kow used: 6.28 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.34492 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Amides
Caprolactams
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.26E-006 atm-m3/mole (1.27E-001 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: 6.935E-005 atm-m3/mole (7.027E+000 Pa-m3/mole)
VP: 1.28E-005 mm Hg (source: MPBPVP)
WS: 0.0684 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.28 (KowWin est)
Log Kaw used: -4.288 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.568
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9321
Biowin2 (Non-Linear Model) : 0.9720
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8213 (weeks )
Biowin4 (Primary Survey Model) : 3.9161 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6440
Biowin6 (MITI Non-Linear Model): 0.7706
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4433
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.00171 Pa (1.28E-005 mm Hg)
Log Koa (Koawin est ): 10.568
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00176
Octanol/air (Koa) model: 0.00908
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0597
Mackay model : 0.123
Octanol/air (Koa) model: 0.421
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 46.6220 E-12 cm3/molecule-sec
Half-Life = 0.229 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.753 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0915 (Junge-Pankow, Mackay avg)
0.421 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.895E+004 L/kg (MCI method)
Log Koc: 4.278 (MCI method)
Koc : 2.246E+004 L/kg (Kow method)
Log Koc: 4.351 (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 = 2.435 (BCF = 272.2 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.1019 days (HL = 1.265 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.578 (BCF = 378.3)
Log BAF Arnot-Gobas method (upper trophic) = 2.640 (BAF = 436.2)
log Kow used: 6.28 (estimated)
Volatilization from Water:
Henry LC: 1.26E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 781.3 hours (32.55 days)
Half-Life from Model Lake : 8664 hours (361 days)
Removal In Wastewater Treatment:
Total removal: 93.04 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 92.27 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 0.465 5.51 1000
Water 21.2 360 1000
Soil 67.7 720 1000
Sediment 10.7 3.24e+003 0
Persistence Time: 519 hr