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CAS Num: 056438-09-6

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

CHEM : 1,1-Heptanediol, diacetate

MOL FOR: C11 H20 O4

MOL WT : 216.28

------------------------------ 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) = 2.79

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

Boiling Pt (deg C): 233.49 (Adapted Stein & Brown method)

Melting Pt (deg C): -48.55 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0651 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 8.69 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 150.2

log Kow used: 2.79 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 361.66 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 2.29E-006 atm-m3/mole (2.32E-001 Pa-m3/mole)

Group Method: 1.69E-005 atm-m3/mole (1.71E+000 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: 1.233E-004 atm-m3/mole (1.250E+001 Pa-m3/mole)

VP: 0.0651 mm Hg (source: MPBPVP)

WS: 150 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.79 (KowWin est)

Log Kaw used: -4.029 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.819

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.1014

Biowin2 (Non-Linear Model) : 1.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.3000 (days-weeks )

Biowin4 (Primary Survey Model) : 4.2627 (hours-days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.9538

Biowin6 (MITI Non-Linear Model): 0.9637

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.5874

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): 8.24 Pa (0.0618 mm Hg)

Log Koa (Koawin est ): 6.819

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

Mackay model : 3.64E-007

Octanol/air (Koa) model: 1.62E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.32E-005

Mackay model : 2.91E-005

Octanol/air (Koa) model: 0.000129

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 13.1613 E-12 cm3/molecule-sec

Half-Life = 0.813 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 9.752 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

2.11E-005 (Junge-Pankow, Mackay avg)

0.000129 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 48.43 L/kg (MCI method)

Log Koc: 1.685 (MCI method)

Koc : 217.3 L/kg (Kow method)

Log Koc: 2.337 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 2.158E+000 L/mol-sec

Kb Half-Life at pH 8: 3.717 days

Kb Half-Life at pH 7: 37.167 days

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 1.506 (BCF = 32.04 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -2.0571 days (HL = 0.008768 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.615 (BCF = 4.125)

Log BAF Arnot-Gobas method (upper trophic) = 0.615 (BAF = 4.125)

log Kow used: 2.79 (estimated)

Volatilization from Water:

Henry LC: 1.69E-005 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 52.45 hours (2.185 days)

Half-Life from Model Lake : 695.5 hours (28.98 days)

Removal In Wastewater Treatment:

Total removal: 5.14 percent

Total biodegradation: 0.11 percent

Total sludge adsorption: 4.12 percent

Total to Air: 0.91 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 2.96 19.5 1000

Water 30.9 208 1000

Soil 66 416 1000

Sediment 0.106 1.87e+003 0

Persistence Time: 264 hr

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