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CAS Num: 000075-84-3
SMILES : OCC(C)(C)C
CHEM : 1-Propanol, 2,2-dimethyl-
MOL FOR: C5 H12 O1
MOL WT : 88.15
------------------------------ 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) = 1.22
Log Kow (Exper. database match) = 1.31
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 113.93 (Adapted Stein & Brown method)
Melting Pt (deg C): -55.47 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.11 (Modified Grain method)
VP (Pa, 25 deg C) : 681 (Modified Grain method)
MP (exp database): 52.5 deg C
BP (exp database): 113.5 deg C
VP (exp database): 1.60E+01 mm Hg (2.13E+003 Pa) at 20 deg C
Subcooled liquid VP: 29.9 mm Hg (20 deg C, exp database VP )
: 3.99E+003 Pa (20 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3.096e+004
log Kow used: 1.31 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 3.5e+004 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 52180 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.33E-005 atm-m3/mole (1.34E+000 Pa-m3/mole)
Group Method: 1.65E-005 atm-m3/mole (1.68E+000 Pa-m3/mole)
Exper Database: 5.30E-05 atm-m3/mole (5.37E+000 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: 1.914E-005 atm-m3/mole (1.940E+000 Pa-m3/mole)
VP: 5.11 mm Hg (source: MPBPVP)
WS: 3.1E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.31 (exp database)
Log Kaw used: -2.664 (exp database)
Log Koa (KOAWIN v1.10 estimate): 3.974
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6804
Biowin2 (Non-Linear Model) : 0.7598
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9522 (weeks )
Biowin4 (Primary Survey Model) : 3.6966 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7293
Biowin6 (MITI Non-Linear Model): 0.8667
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4219
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): 3.99E+003 Pa (29.9 mm Hg)
Log Koa (Koawin est ): 3.974
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.53E-010
Octanol/air (Koa) model: 2.31E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.72E-008
Mackay model : 6.02E-008
Octanol/air (Koa) model: 1.85E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 4.6627 E-12 cm3/molecule-sec
Half-Life = 2.294 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 27.527 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
4.37E-008 (Junge-Pankow, Mackay avg)
1.85E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4.138 L/kg (MCI method)
Log Koc: 0.617 (MCI method)
Koc : 17.31 L/kg (Kow method)
Log Koc: 1.238 (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 = 0.531 (BCF = 3.399 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9610 days (HL = 0.1094 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.416 (BCF = 2.606)
Log BAF Arnot-Gobas method (upper trophic) = 0.416 (BAF = 2.606)
log Kow used: 1.31 (expkow database)
Volatilization from Water:
Henry LC: 5.3E-005 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 11.33 hours
Half-Life from Model Lake : 202.3 hours (8.43 days)
Removal In Wastewater Treatment:
Total removal: 4.64 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.79 percent
Total to Air: 2.76 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 6.49 46.4 1000
Water 43.4 360 1000
Soil 50 720 1000
Sediment 0.087 3.24e+003 0
Persistence Time: 297 hr