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CAS Num: 001322-17-4

SMILES : O=C(OCCC(O)CCCCCC)C

CHEM : 1,3-Nonanediol, monoacetate

MOL FOR: C11 H22 O3

MOL WT : 202.30

------------------------------ 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) = 2.76

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):

Boiling Pt (deg C): 278.27 (Adapted Stein & Brown method)

Melting Pt (deg C): 38.77 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000404 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0539 (Modified Grain method)

Subcooled liquid VP: 0.000538 mm Hg (25 deg C, Mod-Grain method)

: 0.0718 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 601.4

log Kow used: 2.76 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 633.87 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 6.19E-008 atm-m3/mole (6.27E-003 Pa-m3/mole)

Group Method: 3.38E-008 atm-m3/mole (3.42E-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: 1.788E-007 atm-m3/mole (1.812E-002 Pa-m3/mole)

VP: 0.000404 mm Hg (source: MPBPVP)

WS: 601 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 2.76 (KowWin est)

Log Kaw used: -5.597 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.357

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0926

Biowin2 (Non-Linear Model) : 0.9992

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.3506 (days-weeks )

Biowin4 (Primary Survey Model) : 4.1834 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.9112

Biowin6 (MITI Non-Linear Model): 0.9561

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.6799

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): 0.0717 Pa (0.000538 mm Hg)

Log Koa (Koawin est ): 8.357

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 4.18E-005

Octanol/air (Koa) model: 5.58E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00151

Mackay model : 0.00333

Octanol/air (Koa) model: 0.00445

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 20.6742 E-12 cm3/molecule-sec

Half-Life = 0.517 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 6.208 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.00242 (Junge-Pankow, Mackay avg)

0.00445 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 28.76 L/kg (MCI method)

Log Koc: 1.459 (MCI method)

Koc : 94.34 L/kg (Kow method)

Log Koc: 1.975 (Kow method)

Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:

Total Kb for pH > 8 at 25 deg C : 1.025E-001 L/mol-sec

Kb Half-Life at pH 8: 78.232 days

Kb Half-Life at pH 7: 2.142 years

(Total Kb applies only to esters, carbmates, alkyl halides)

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 1.490 (BCF = 30.93 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.5261 days (HL = 0.02978 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.006 (BCF = 10.14)

Log BAF Arnot-Gobas method (upper trophic) = 1.006 (BAF = 10.14)

log Kow used: 2.76 (estimated)

Volatilization from Water:

Henry LC: 3.38E-008 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 2.464E+004 hours (1027 days)

Half-Life from Model Lake : 2.689E+005 hours (1.12E+004 days)

Removal In Wastewater Treatment:

Total removal: 4.10 percent

Total biodegradation: 0.11 percent

Total sludge adsorption: 3.99 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 0.677 12.4 1000

Water 27.1 208 1000

Soil 72.1 416 1000

Sediment 0.0753 1.87e+003 0

Persistence Time: 354 hr

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