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CAS Num: 000344-25-2
SMILES : O=C(O)C(NCC1)C1
CHEM : D-Proline
MOL FOR: C5 H9 N1 O2
MOL WT : 115.13
------------------------------ 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) = -2.15
Log Kow (Exper. database match) = -2.54
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 414.14 (Adapted Stein & Brown method)
Melting Pt (deg C): 294.42 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.68E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 6.24E-006 (Modified Grain method)
MP (exp database): 205 deg C
Subcooled liquid VP: 3.76E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000501 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.313e+005
log Kow used: -2.54 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1.62e+005 mg/L (25 deg C)
Exper. Ref: MERCK INDEX (1996)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.8117e+005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aliphatic Amines-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.92E-009 atm-m3/mole (1.94E-004 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: 5.400E-014 atm-m3/mole (5.471E-009 Pa-m3/mole)
VP: 4.68E-008 mm Hg (source: MPBPVP)
WS: 1.31E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -2.54 (exp database)
Log Kaw used: -7.105 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.565
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9193
Biowin2 (Non-Linear Model) : 0.9580
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.3338 (days-weeks )
Biowin4 (Primary Survey Model) : 4.1105 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6557
Biowin6 (MITI Non-Linear Model): 0.6530
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8796
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): 0.000501 Pa (3.76E-006 mm Hg)
Log Koa (Koawin est ): 4.565
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00598
Octanol/air (Koa) model: 9.02E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.178
Mackay model : 0.324
Octanol/air (Koa) model: 7.21E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 82.8185 E-12 cm3/molecule-sec
Half-Life = 0.129 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.550 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.251 (Junge-Pankow, Mackay avg)
7.21E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3.41 L/kg (MCI method)
Log Koc: 0.533 (MCI method)
Koc : 0.05096 L/kg (Kow method)
Log Koc: -1.293 (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) = -1.5246 days (HL = 0.02988 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8932)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.8932)
log Kow used: -2.54 (expkow database)
Volatilization from Water:
Henry LC: 1.92E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.272E+005 hours (1.363E+004 days)
Half-Life from Model Lake : 3.57E+006 hours (1.487E+005 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 0.0612 3.1 1000
Water 32.5 208 1000
Soil 67.4 416 1000
Sediment 0.0604 1.87e+003 0
Persistence Time: 374 hr