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CAS Num: 002687-96-9
SMILES : O=C1CCCN1CCCCCCCCCCCC
CHEM : 1-Lauryl-2-pyrrolidone
MOL FOR: C16 H31 N1 O1
MOL WT : 253.43
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 5.30
Log Kow (Exper. database match) = 4.20
Exper. Ref: SASAKI,H ET AL. (1988)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 367.01 (Adapted Stein & Brown method)
Melting Pt (deg C): 124.24 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.19E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00692 (Modified Grain method)
MP (exp database): < 4.0 deg C
BP (exp database): 202-205 @ 11 mm Hg deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 5.862
log Kow used: 4.20 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 5.42 mg/L (32 deg C)
Exper. Ref: SASAKI,H ET AL. (1988)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.4249 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.12E-007 atm-m3/mole (7.22E-002 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: 2.952E-006 atm-m3/mole (2.991E-001 Pa-m3/mole)
VP: 5.19E-005 mm Hg (source: MPBPVP)
WS: 5.86 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.20 (exp database)
Log Kaw used: -4.536 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.736
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9455
Biowin2 (Non-Linear Model) : 0.9810
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8832 (weeks )
Biowin4 (Primary Survey Model) : 3.9566 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6880
Biowin6 (MITI Non-Linear Model): 0.8247
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2032
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): 0.00692 Pa (5.19E-005 mm Hg)
Log Koa (Koawin est ): 8.736
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000434
Octanol/air (Koa) model: 0.000134
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0154
Mackay model : 0.0335
Octanol/air (Koa) model: 0.0106
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 40.1771 E-12 cm3/molecule-sec
Half-Life = 0.266 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.195 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0245 (Junge-Pankow, Mackay avg)
0.0106 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 5705 L/kg (MCI method)
Log Koc: 3.756 (MCI method)
Koc : 1588 L/kg (Kow method)
Log Koc: 3.201 (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 v3.00):
Log BCF from regression-based method = 1.064 (BCF = 11.58 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6573 days (HL = 0.2201 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.950 (BCF = 89.09)
Log BAF Arnot-Gobas method (upper trophic) = 1.950 (BAF = 89.09)
log Kow used: 4.20 (expkow database)
Volatilization from Water:
Henry LC: 7.12E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1311 hours (54.61 days)
Half-Life from Model Lake : 1.443E+004 hours (601.3 days)
Removal In Wastewater Treatment:
Total removal: 39.96 percent
Total biodegradation: 0.40 percent
Total sludge adsorption: 39.53 percent
Total to Air: 0.02 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.555 6.39 1000
Water 23.1 360 1000
Soil 72.4 720 1000
Sediment 4.01 3.24e+003 0
Persistence Time: 491 hr