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CAS Number: 108-16-7
SMILES : OC(C)CN(C)C
CHEM : 2-Propanol, 1-(dimethylamino)-
MOL FOR: C5 H13 N1 O1
MOL WT : 103.17
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = -0.52
Log Kow (Exper. database match) = 0.20
Exper. Ref: BIOBYTE STARLIST (2009)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 137.99 (Adapted Stein & Brown method)
Melting Pt (deg C): -40.93 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.06 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 675 (Mean VP of Antoine & Grain methods)
MP (exp database): -85 deg C
BP (exp database): 126 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 7.865e+005
log Kow used: 0.20 (expkow database)
no-melting pt equation used
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 : 2.35E-009 atm-m3/mole (2.38E-004 Pa-m3/mole)
Group Method: 4.15E-009 atm-m3/mole (4.21E-004 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: 8.734E-007 atm-m3/mole (8.849E-002 Pa-m3/mole)
VP: 5.06 mm Hg (source: MPBPVP)
WS: 7.87E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.20 (exp database)
Log Kaw used: -7.017 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.217
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6519
Biowin2 (Non-Linear Model) : 0.6079
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8764 (weeks )
Biowin4 (Primary Survey Model) : 3.5403 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4815
Biowin6 (MITI Non-Linear Model): 0.5250
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4846
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): 617 Pa (4.63 mm Hg)
Log Koa (Koawin est ): 7.217
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.86E-009
Octanol/air (Koa) model: 4.05E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.76E-007
Mackay model : 3.89E-007
Octanol/air (Koa) model: 0.000324
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 87.8726 E-12 cm3/molecule-sec
Half-Life = 0.122 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.461 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
2.82E-007 (Junge-Pankow, Mackay avg)
0.000324 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.876 L/kg (MCI method)
Log Koc: 0.273 (MCI method)
Koc : 3.622 L/kg (Kow method)
Log Koc: 0.559 (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) = -2.0164 days (HL = 0.00963 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.027 (BCF = 0.9396)
Log BAF Arnot-Gobas method (upper trophic) = -0.027 (BAF = 0.9396)
log Kow used: 0.20 (expkow database)
Volatilization from Water:
Henry LC: 4.15E-009 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.433E+005 hours (5971 days)
Half-Life from Model Lake : 1.563E+006 hours (6.514E+004 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 0.0764 2.92 1000
Water 38.5 360 1000
Soil 61.4 720 1000
Sediment 0.0734 3.24e+003 0
Persistence Time: 525 hr