This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Number: 13436-45-8
SMILES : O1C(OC)CCC1
CHEM :
MOL FOR: C5 H10 O2
MOL WT : 102.13
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 0.60
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 111.97 (Adapted Stein & Brown method)
Melting Pt (deg C): -57.82 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 26.3 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 3.51E+003 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3.532e+004
log Kow used: 0.60 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.6585e+005 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.95E-006 atm-m3/mole (5.01E-001 Pa-m3/mole)
Group Method: 8.48E-006 atm-m3/mole (8.59E-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: 1.001E-004 atm-m3/mole (1.014E+001 Pa-m3/mole)
VP: 26.3 mm Hg (source: MPBPVP)
WS: 3.53E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.60 (KowWin est)
Log Kaw used: -3.694 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.294
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.0042
Biowin2 (Non-Linear Model) : 0.0050
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9561 (weeks )
Biowin4 (Primary Survey Model) : 3.6809 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4833
Biowin6 (MITI Non-Linear Model): 0.4906
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0786
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): 3.31E+003 Pa (24.8 mm Hg)
Log Koa (Koawin est ): 4.294
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.07E-010
Octanol/air (Koa) model: 4.83E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.28E-008
Mackay model : 7.26E-008
Octanol/air (Koa) model: 3.86E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 14.3817 E-12 cm3/molecule-sec
Half-Life = 0.744 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 8.925 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
5.27E-008 (Junge-Pankow, Mackay avg)
3.86E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4.422 L/kg (MCI method)
Log Koc: 0.646 (MCI method)
Koc : 11.91 L/kg (Kow method)
Log Koc: 1.076 (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) = -1.1142 days (HL = 0.07689 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.084 (BCF = 1.212)
Log BAF Arnot-Gobas method (upper trophic) = 0.084 (BAF = 1.212)
log Kow used: 0.60 (estimated)
Volatilization from Water:
Henry LC: 4.95E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 120.6 hours (5.023 days)
Half-Life from Model Lake : 1400 hours (58.33 days)
Removal In Wastewater Treatment:
Total removal: 2.14 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.77 percent
Total to Air: 0.28 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.12 17.8 1000
Water 43.3 360 1000
Soil 54.5 720 1000
Sediment 0.0873 3.24e+003 0
Persistence Time: 354 hr