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CAS Number: 1003-14-1
SMILES : O(C1)C1CCC
CHEM : OXIRANE, PROPYL-
MOL FOR: C5 H10 O1
MOL WT : 86.13
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 1.35
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 82.48 (Adapted Stein & Brown method)
Melting Pt (deg C): -74.02 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 87.5 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 1.17E+004 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 8861
log Kow used: 1.35 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 16008 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Epoxides, mono
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.81E-004 atm-m3/mole (2.85E+001 Pa-m3/mole)
Group Method: 2.45E-004 atm-m3/mole (2.48E+001 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: 1.119E-003 atm-m3/mole (1.134E+002 Pa-m3/mole)
VP: 87.5 mm Hg (source: MPBPVP)
WS: 8.86E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.35 (KowWin est)
Log Kaw used: -1.940 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.290
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3592
Biowin2 (Non-Linear Model) : 0.1619
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0002 (weeks )
Biowin4 (Primary Survey Model) : 3.7137 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5888
Biowin6 (MITI Non-Linear Model): 0.7145
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4707
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): 1.13E+004 Pa (84.7 mm Hg)
Log Koa (Koawin est ): 3.290
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.66E-010
Octanol/air (Koa) model: 4.79E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 9.6E-009
Mackay model : 2.13E-008
Octanol/air (Koa) model: 3.83E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 3.2274 E-12 cm3/molecule-sec
Half-Life = 3.314 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 39.770 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.54E-008 (Junge-Pankow, Mackay avg)
3.83E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 18.05 L/kg (MCI method)
Log Koc: 1.257 (MCI method)
Koc : 38.13 L/kg (Kow method)
Log Koc: 1.581 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Ka (acid-catalyzed) at 25 deg C : 5.958E-002 L/mol-sec
Ka Half-Life at pH 7: 3.686 years
(Total Ka applies to epoxide(s) only)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 0.561 (BCF = 3.636 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9626 days (HL = 0.109 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.444 (BCF = 2.781)
Log BAF Arnot-Gobas method (upper trophic) = 0.444 (BAF = 2.781)
log Kow used: 1.35 (estimated)
Volatilization from Water:
Henry LC: 0.000281 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.881 hours
Half-Life from Model Lake : 109.2 hours (4.552 days)
Removal In Wastewater Treatment:
Total removal: 13.35 percent
Total biodegradation: 0.08 percent
Total sludge adsorption: 1.66 percent
Total to Air: 11.60 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 14.2 79.5 1000
Water 37.6 360 1000
Soil 48.1 720 1000
Sediment 0.0973 3.24e+003 0
Persistence Time: 237 hr