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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

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