SMILES : OC(C)C
CHEM : 2-Propanol
CAS NUM: 000067-63-0
MOL FOR: C3 H8 O1
MOL WT : 60.10
------------------------------ EPI SUMMARY (v3.20) --------------------------
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) = 0.28
Log Kow (Exper. database match) = 0.05
Exper. Ref: Hansch,C et al. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 66.97 (Adapted Stein & Brown method)
Melting Pt (deg C): -89.16 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 49.6 (Mean VP of Antoine & Grain methods)
MP (exp database): -89.5 deg C
BP (exp database): 82.3 deg C
VP (exp database): 4.54E+01 mm Hg at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 4.024e+005
log Kow used: 0.05 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1e+006 mg/L (25 deg C)
Exper. Ref: RIDDICK,JA ET AL. (1986)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.8724e+005 mg/L
Wat Sol (Exper. database match) = 1000000.00
Exper. Ref: RIDDICK,JA ET AL. (1986)
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 7.52E-006 atm-m3/mole
Group Method: 1.14E-005 atm-m3/mole
Exper Database: 8.10E-06 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 9.747E-006 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.05 (exp database)
Log Kaw used: -3.480 (exp database)
Log Koa (KOAWIN v1.10 estimate): 3.530
Log Koa (experimental database): 3.410
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8777
Biowin2 (Non-Linear Model) : 0.9635
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2263 (weeks )
Biowin4 (Primary Survey Model) : 3.8905 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6446
Biowin6 (MITI Non-Linear Model): 0.8499
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6439
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): 6.05E+003 Pa (45.4 mm Hg)
Log Koa (Exp database): 3.410
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.96E-010
Octanol/air (Koa) model: 6.31E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.79E-008
Mackay model : 3.96E-008
Octanol/air (Koa) model: 5.05E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 7.2646 E-12 cm3/molecule-sec
Half-Life = 1.472 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 17.668 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 2.88E-008 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 1.06
Log Koc: 0.025
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 0.500 (BCF = 3.162)
log Kow used: 0.05 (expkow database)
Volatilization from Water:
Henry LC: 8.1E-006 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 86.32 hours (3.597 days)
Half-Life from Model Lake : 684.9 hours (28.54 days)
Removal In Wastewater Treatment:
Total removal: 2.30 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 percent
Total to Air: 0.45 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 4.67 50.6 1000
Water 46.4 360 1000
Soil 48.9 720 1000
Sediment 0.0857 3.24e+003 0
Persistence Time: 341 hr