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CAS Num: 000144-19-4
SMILES : OCC(C(O)C(C)C)(C)C
CHEM : 1,3-Pentanediol, 2,2,4-trimethyl-
MOL FOR: C8 H18 O2
MOL WT : 146.23
------------------------------ EPI SUMMARY (v4.00) --------------------------
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) = 1.49
Log Kow (Exper. database match) = 1.24
Exper. Ref: CHEMICALS INSPECTION AND TESTING INSTITU (1992)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 224.19 (Adapted Stein & Brown method)
Melting Pt (deg C): 9.03 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00352 (Modified Grain method)
VP (Pa, 25 deg C) : 0.469 (Modified Grain method)
MP (exp database): 51.5 deg C
BP (exp database): 232 deg C
VP (exp database): 4.50E-03 mm Hg (6.00E-001 Pa) at 25 deg C
Subcooled liquid VP: 0.00823 mm Hg (25 deg C, exp database VP )
: 1.1 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 6879
log Kow used: 1.24 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1.9e+004 mg/L (25 deg C)
Exper. Ref: FLICK,EW (1991)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.4462e+005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.16E-007 atm-m3/mole (7.25E-002 Pa-m3/mole)
Group Method: 1.07E-009 atm-m3/mole (1.08E-004 Pa-m3/mole)
Exper Database: 4.56E-08 atm-m3/mole (4.62E-003 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: 9.846E-008 atm-m3/mole (9.976E-003 Pa-m3/mole)
VP: 0.00352 mm Hg (source: MPBPVP)
WS: 6.88E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.24 (exp database)
Log Kaw used: -5.729 (exp database)
Log Koa (KOAWIN v1.10 estimate): 6.969
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8115
Biowin2 (Non-Linear Model) : 0.8092
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9838 (weeks )
Biowin4 (Primary Survey Model) : 3.7422 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6167
Biowin6 (MITI Non-Linear Model): 0.7348
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1434
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): 1.1 Pa (0.00823 mm Hg)
Log Koa (Koawin est ): 6.969
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.73E-006
Octanol/air (Koa) model: 2.29E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 9.87E-005
Mackay model : 0.000219
Octanol/air (Koa) model: 0.000183
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 17.6288 E-12 cm3/molecule-sec
Half-Life = 0.607 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 7.281 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000159 (Junge-Pankow, Mackay avg)
0.000183 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.842 L/kg (MCI method)
Log Koc: 0.265 (MCI method)
Koc : 6.139 L/kg (Kow method)
Log Koc: 0.788 (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 v3.00):
Log BCF from regression-based method = 0.485 (BCF = 3.056 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.3303 days (HL = 0.04674 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.307 (BCF = 2.026)
Log BAF Arnot-Gobas method (upper trophic) = 0.307 (BAF = 2.026)
log Kow used: 1.24 (expkow database)
Volatilization from Water:
Henry LC: 4.56E-008 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 1.553E+004 hours (647 days)
Half-Life from Model Lake : 1.695E+005 hours (7062 days)
Removal In Wastewater Treatment:
Total removal: 1.92 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.82 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 0.657 14.6 1000
Water 40.2 360 1000
Soil 59.1 720 1000
Sediment 0.0766 3.24e+003 0
Persistence Time: 471 hr