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CAS Number: 7541-59-5
SMILES : OCC(O)C(O)CO
CHEM :
MOL FOR: C4 H10 O4
MOL WT : 122.12
------------------------------ 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) = -2.11
Log Kow (Exper. database match) = -2.29
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 294.58 (Adapted Stein & Brown method)
Melting Pt (deg C): 66.65 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.25E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 7E-005 (Modified Grain method)
MP (exp database): 121.5 deg C
BP (exp database): 330.5 deg C
Subcooled liquid VP: 4.77E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000636 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1e+006
log Kow used: -2.29 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 6.1e+005 mg/L (22 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
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 : 3.08E-010 atm-m3/mole (3.12E-005 Pa-m3/mole)
Group Method: 4.06E-020 atm-m3/mole (4.11E-015 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: 8.436E-014 atm-m3/mole (8.548E-009 Pa-m3/mole)
VP: 5.25E-007 mm Hg (source: MPBPVP)
WS: 1E+006 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -2.29 (exp database)
Log Kaw used: -7.900 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.610
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.3243
Biowin2 (Non-Linear Model) : 0.9968
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.5692 (days-weeks )
Biowin4 (Primary Survey Model) : 4.1893 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9909
Biowin6 (MITI Non-Linear Model): 0.9753
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.0874
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): 0.000636 Pa (4.77E-006 mm Hg)
Log Koa (Koawin est ): 5.610
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00472
Octanol/air (Koa) model: 1E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.146
Mackay model : 0.274
Octanol/air (Koa) model: 8E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 29.1469 E-12 cm3/molecule-sec
Half-Life = 0.367 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.404 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.21 (Junge-Pankow, Mackay avg)
8E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1 L/kg (MCI method)
Log Koc: 0.000 (MCI method)
Koc : 0.06848 L/kg (Kow method)
Log Koc: -1.164 (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) = -3.1344 days (HL = 0.0007339 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8931)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.8931)
log Kow used: -2.29 (expkow database)
Volatilization from Water:
Henry LC: 3.08E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.101E+006 hours (8.753E+004 days)
Half-Life from Model Lake : 2.292E+007 hours (9.549E+005 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 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 0.0176 8.81 1000
Water 33.6 208 1000
Soil 66.3 416 1000
Sediment 0.0594 1.87e+003 0
Persistence Time: 388 hr