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CAS Number: 54355-74-7
SMILES : CC(C)CC1OC(CO)CO1
CHEM :
MOL FOR: C8 H16 O3
MOL WT : 160.21
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 1.31
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 238.63 (Adapted Stein & Brown method)
Melting Pt (deg C): 19.03 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00674 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 0.898 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.672e+004
log Kow used: 1.31 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.6819e+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 : 3.36E-009 atm-m3/mole (3.41E-004 Pa-m3/mole)
Group Method: 5.23E-010 atm-m3/mole (5.30E-005 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: 8.498E-008 atm-m3/mole (8.610E-003 Pa-m3/mole)
VP: 0.00674 mm Hg (source: MPBPVP)
WS: 1.67E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.31 (KowWin est)
Log Kaw used: -6.862 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.172
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.1353
Biowin2 (Non-Linear Model) : 0.0066
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9877 (weeks )
Biowin4 (Primary Survey Model) : 3.7266 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4932
Biowin6 (MITI Non-Linear Model): 0.3696
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1402
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): 0.851 Pa (0.00638 mm Hg)
Log Koa (Koawin est ): 8.172
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.53E-006
Octanol/air (Koa) model: 3.65E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000127
Mackay model : 0.000282
Octanol/air (Koa) model: 0.00291
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 29.8274 E-12 cm3/molecule-sec
Half-Life = 0.359 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.303 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000205 (Junge-Pankow, Mackay avg)
0.00291 (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 : 11.4 L/kg (Kow method)
Log Koc: 1.057 (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 = 0.533 (BCF = 3.414 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.1836 days (HL = 0.06552 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.380 (BCF = 2.399)
Log BAF Arnot-Gobas method (upper trophic) = 0.380 (BAF = 2.399)
log Kow used: 1.31 (estimated)
Volatilization from Water:
Henry LC: 3.36E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.206E+005 hours (9190 days)
Half-Life from Model Lake : 2.406E+006 hours (1.003E+005 days)
Removal In Wastewater Treatment:
Total removal: 1.93 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.84 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 0.0667 8.61 1000
Water 31.2 360 1000
Soil 68.7 720 1000
Sediment 0.0701 3.24e+003 0
Persistence Time: 612 hr