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CAS Number: 930-55-2
SMILES : O=NN(CCC1)C1
CHEM : Pyrrolidine, 1-nitroso-
MOL FOR: C4 H8 N2 O1
MOL WT : 100.12
------------------------------ 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) = 0.23
Log Kow (Exper. database match) = -0.19
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 209.17 (Adapted Stein & Brown method)
Melting Pt (deg C): -3.09 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.264 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 35.2 (Mean VP of Antoine & Grain methods)
BP (exp database): 214 deg C
VP (exp database): 6.00E-02 mm Hg (8.00E+000 Pa) at 20 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.698e+005
log Kow used: -0.19 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1e+006 mg/L (24 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.6965e+005 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aliphatic Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.60E-006 atm-m3/mole (1.62E-001 Pa-m3/mole)
Group Method: 1.99E-007 atm-m3/mole (2.01E-002 Pa-m3/mole)
Exper Database: 4.89E-08 atm-m3/mole (4.95E-003 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 2.048E-007 atm-m3/mole (2.075E-002 Pa-m3/mole)
VP: 0.264 mm Hg (source: MPBPVP)
WS: 1.7E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.19 (exp database)
Log Kaw used: -5.699 (exp database)
Log Koa (KOAWIN v1.10 estimate): 5.509
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.1754
Biowin2 (Non-Linear Model) : 0.1582
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5928 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7218 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2887
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3560
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): 8 Pa (0.06 mm Hg)
Log Koa (Koawin est ): 5.509
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.75E-007
Octanol/air (Koa) model: 7.93E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.35E-005
Mackay model : 3E-005
Octanol/air (Koa) model: 6.34E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 15.4843 E-12 cm3/molecule-sec
Half-Life = 0.691 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 8.289 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
2.18E-005 (Junge-Pankow, Mackay avg)
6.34E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 91.91 L/kg (MCI method)
Log Koc: 1.963 (MCI method)
Koc : 5.976 L/kg (Kow method)
Log Koc: 0.776 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.8957 days (HL = 0.01271 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.038 (BCF = 0.9162)
Log BAF Arnot-Gobas method (upper trophic) = -0.038 (BAF = 0.9162)
log Kow used: -0.19 (expkow database)
Volatilization from Water:
Henry LC: 4.89E-008 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 1.198E+004 hours (499.2 days)
Half-Life from Model Lake : 1.308E+005 hours (5450 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 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 0.264 16.6 1000
Water 20.4 900 1000
Soil 79.2 1.8e+003 1000
Sediment 0.129 8.1e+003 0
Persistence Time: 1.25e+003 hr