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CAS Num: 000541-15-1

SMILES : OC(=O)CC(O)CN(C)(C)(C)CL

CHEM : 1-CARNITINE

MOL FOR: C7 H16 CL1 N1 O3

MOL WT : 197.66

------------------------------ 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) = -5.48

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

Boiling Pt (deg C): 464.19 (Adapted Stein & Brown method)

Melting Pt (deg C): 195.87 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 3.52E-011 (Modified Grain method)

VP (Pa, 25 deg C) : 4.7E-009 (Modified Grain method)

MP (exp database): 197 dec deg C

Subcooled liquid VP: 2.28E-009 mm Hg (25 deg C, Mod-Grain method)

: 3.04E-007 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: -5.48 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 5.7649e+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 : 2.00E-021 atm-m3/mole (2.03E-016 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: 9.155E-018 atm-m3/mole (9.276E-013 Pa-m3/mole)

VP: 3.52E-011 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: -5.48 (KowWin est)

Log Kaw used: -19.087 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 13.607

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8849

Biowin2 (Non-Linear Model) : 0.8768

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.2869 (days-weeks )

Biowin4 (Primary Survey Model) : 4.0776 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5065

Biowin6 (MITI Non-Linear Model): 0.5077

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.3653

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): 3.04E-007 Pa (2.28E-009 mm Hg)

Log Koa (Koawin est ): 13.607

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

Mackay model : 9.87

Octanol/air (Koa) model: 9.93

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.997

Mackay model : 0.999

Octanol/air (Koa) model: 0.999

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 26.2726 E-12 cm3/molecule-sec

Half-Life = 0.407 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 4.885 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.998 (Junge-Pankow, Mackay avg)

0.999 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 10 L/kg (MCI method)

Log Koc: 1.000 (MCI method)

Koc : 0.0004227 L/kg (Kow method)

Log Koc: -3.374 (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) = -2.8181 days (HL = 0.00152 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: -5.48 (estimated)

Volatilization from Water:

Henry LC: 2E-021 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 4.116E+017 hours (1.715E+016 days)

Half-Life from Model Lake : 4.49E+018 hours (1.871E+017 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 3.45e-011 9.77 1000

Water 28.1 208 1000

Soil 71.8 416 1000

Sediment 0.0592 1.87e+003 0

Persistence Time: 414 hr

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