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: 10305-41-6
SMILES : C1(OC(CO)CO)CCCCC1
CHEM :
MOL FOR: C9 H18 O3
MOL WT : 174.24
------------------------------ 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) = 1.79
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 298.21 (Adapted Stein & Brown method)
Melting Pt (deg C): 57.37 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.15E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00553 (Modified Grain method)
Subcooled liquid VP: 8.28E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.011 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1748
log Kow used: 1.79 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.69E-009 atm-m3/mole (3.74E-004 Pa-m3/mole)
Group Method: 2.13E-013 atm-m3/mole (2.16E-008 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: 5.443E-009 atm-m3/mole (5.515E-004 Pa-m3/mole)
VP: 4.15E-005 mm Hg (source: MPBPVP)
WS: 1.75E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.79 (KowWin est)
Log Kaw used: -6.821 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.611
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6347
Biowin2 (Non-Linear Model) : 0.3409
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1254 (weeks )
Biowin4 (Primary Survey Model) : 3.8455 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6768
Biowin6 (MITI Non-Linear Model): 0.7701
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1699
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): 0.011 Pa (8.28E-005 mm Hg)
Log Koa (Koawin est ): 8.611
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000272
Octanol/air (Koa) model: 0.0001
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00972
Mackay model : 0.0213
Octanol/air (Koa) model: 0.00795
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 51.1943 E-12 cm3/molecule-sec
Half-Life = 0.209 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.507 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0155 (Junge-Pankow, Mackay avg)
0.00795 (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 : 10.04 L/kg (Kow method)
Log Koc: 1.002 (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 = 0.846 (BCF = 7.016 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.2300 days (HL = 0.05888 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.680 (BCF = 4.781)
Log BAF Arnot-Gobas method (upper trophic) = 0.680 (BAF = 4.781)
log Kow used: 1.79 (estimated)
Volatilization from Water:
Henry LC: 3.69E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.094E+005 hours (8727 days)
Half-Life from Model Lake : 2.285E+006 hours (9.521E+004 days)
Removal In Wastewater Treatment:
Total removal: 2.09 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.00 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 0.07 5.01 1000
Water 31.6 360 1000
Soil 68.3 720 1000
Sediment 0.0711 3.24e+003 0
Persistence Time: 593 hr