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CAS Num: 000115-70-8
SMILES : OCC(N)(CC)CO
CHEM : 1,3-Propanediol, 2-amino-2-ethyl-
MOL FOR: C5 H13 N1 O2
MOL WT : 119.16
------------------------------ 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) = -0.60
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 245.73 (Adapted Stein & Brown method)
Melting Pt (deg C): 46.64 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00198 (Modified Grain method)
VP (Pa, 25 deg C) : 0.264 (Modified Grain method)
MP (exp database): 37.5 deg C
BP (exp database): 152.5 @ 10 mm Hg deg C
Subcooled liquid VP: 0.00257 mm Hg (25 deg C, Mod-Grain method)
: 0.342 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: -0.60 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 1e+006 mg/L (25 deg C)
Exper. Ref: KIRK-OTHMER; 4th ed, 2:27-28 (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aliphatic Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.15E-011 atm-m3/mole (3.19E-006 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: 3.104E-010 atm-m3/mole (3.146E-005 Pa-m3/mole)
VP: 0.00198 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: -0.60 (KowWin est)
Log Kaw used: -8.890 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.290
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9782
Biowin2 (Non-Linear Model) : 0.9497
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0681 (weeks )
Biowin4 (Primary Survey Model) : 3.8246 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9295
Biowin6 (MITI Non-Linear Model): 0.9253
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9431
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): 0.343 Pa (0.00257 mm Hg)
Log Koa (Koawin est ): 8.290
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.75E-006
Octanol/air (Koa) model: 4.79E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000316
Mackay model : 0.0007
Octanol/air (Koa) model: 0.00381
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 30.6378 E-12 cm3/molecule-sec
Half-Life = 0.349 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.189 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000508 (Junge-Pankow, Mackay avg)
0.00381 (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 : 0.5605 L/kg (Kow method)
Log Koc: -0.251 (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) = -1.7256 days (HL = 0.01881 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.044 (BCF = 0.9044)
Log BAF Arnot-Gobas method (upper trophic) = -0.044 (BAF = 0.9044)
log Kow used: -0.60 (estimated)
Volatilization from Water:
Henry LC: 3.15E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.029E+007 hours (8.454E+005 days)
Half-Life from Model Lake : 2.213E+008 hours (9.222E+006 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 0.000731 8.38 1000
Water 37.7 360 1000
Soil 62.2 720 1000
Sediment 0.0706 3.24e+003 0
Persistence Time: 587 hr