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CAS Number: 126-11-4
SMILES : N(=O)(=O)C(CO)(CO)CO
CHEM : 1,3-Propanediol, 2-(hydroxymethyl)-2-nitro-
MOL FOR: C4 H9 N1 O5
MOL WT : 151.12
------------------------------ 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) = -1.66
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 321.57 (Adapted Stein & Brown method)
Melting Pt (deg C): 103.12 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.69E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 1.16E-005 (Modified Grain method)
MP (exp database): 214 deg C
Subcooled liquid VP: 8.93E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.00119 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 8.037e+005
log Kow used: -1.66 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 2.2e+006 mg/L (20 deg C)
Exper. Ref: DEWEY,RH & BOLLMEIER,AFJR (1978)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Nitro Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.82E-012 atm-m3/mole (4.88E-007 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: 2.150E-014 atm-m3/mole (2.178E-009 Pa-m3/mole)
VP: 8.69E-008 mm Hg (source: MPBPVP)
WS: 8.04E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -1.66 (KowWin est)
Log Kaw used: -9.705 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.045
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9679
Biowin2 (Non-Linear Model) : 0.9236
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1330 (weeks )
Biowin4 (Primary Survey Model) : 3.8646 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9618
Biowin6 (MITI Non-Linear Model): 0.9460
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9781
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): 0.00119 Pa (8.93E-006 mm Hg)
Log Koa (Koawin est ): 8.045
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00252
Octanol/air (Koa) model: 2.72E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0834
Mackay model : 0.168
Octanol/air (Koa) model: 0.00217
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 1.9230 E-12 cm3/molecule-sec
Half-Life = 5.562 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 66.746 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.126 (Junge-Pankow, Mackay avg)
0.00217 (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 : 0.253 L/kg (Kow method)
Log Koc: -0.597 (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) = -2.8461 days (HL = 0.001425 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8934)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.8934)
log Kow used: -1.66 (estimated)
Volatilization from Water:
Henry LC: 4.82E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.493E+008 hours (6.222E+006 days)
Half-Life from Model Lake : 1.629E+009 hours (6.787E+007 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 0.000282 133 1000
Water 30.6 360 1000
Soil 69.4 720 1000
Sediment 0.0688 3.24e+003 0
Persistence Time: 640 hr