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CAS Num: 000107-43-7

SMILES : O=C(O)CN(C)(C)C

CHEM : Methanaminium, 1-carboxy-N,N,N-trimethyl-, hydroxide, inner salt-

MOL FOR: C5 H12 N1 O2

MOL WT : 118.16

------------------------------ 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) = -4.93

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):

Boiling Pt (deg C): 391.94 (Adapted Stein & Brown method)

Melting Pt (deg C): 160.32 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.36E-008 (Modified Grain method)

VP (Pa, 25 deg C) : 1.82E-006 (Modified Grain method)

MP (exp database): 293 dec deg C

Subcooled liquid VP: 1.3E-005 mm Hg (25 deg C, Mod-Grain method)

: 0.00174 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 1e+006

log Kow used: -4.93 (estimated)

no-melting pt equation used

Water Sol (Exper. database match) = 6.11e+005 mg/L (19 deg C)

Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1.0037e+005 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics-acid

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 6.19E-016 atm-m3/mole (6.28E-011 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: 2.114E-015 atm-m3/mole (2.142E-010 Pa-m3/mole)

VP: 1.36E-008 mm Hg (source: MPBPVP)

WS: 1E+006 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: -4.93 (KowWin est)

Log Kaw used: -13.597 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.667

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7640

Biowin2 (Non-Linear Model) : 0.8780

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.3027 (days-weeks )

Biowin4 (Primary Survey Model) : 4.0628 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5832

Biowin6 (MITI Non-Linear Model): 0.7295

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.3724

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): 0.00173 Pa (1.3E-005 mm Hg)

Log Koa (Koawin est ): 8.667

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 0.00173

Octanol/air (Koa) model: 0.000114

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0588

Mackay model : 0.122

Octanol/air (Koa) model: 0.00904

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 10.8291 E-12 cm3/molecule-sec

Half-Life = 0.988 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 11.853 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.0902 (Junge-Pankow, Mackay avg)

0.00904 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1 L/kg (MCI method)

Log Koc: 0.000 (MCI method)

Koc : 0.002196 L/kg (Kow method)

Log Koc: -2.658 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -2.2147 days (HL = 0.0061 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.893)

Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.893)

log Kow used: -4.93 (estimated)

Volatilization from Water:

Henry LC: 6.19E-016 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.028E+012 hours (4.284E+010 days)

Half-Life from Model Lake : 1.122E+013 hours (4.673E+011 days)

Removal In Wastewater Treatment:

Total removal: 1.85 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.75 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 8.72e-008 23.7 1000

Water 33.5 208 1000

Soil 66.5 416 1000

Sediment 0.0592 1.87e+003 0

Persistence Time: 391 hr

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