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CAS Number: 597-71-7


CHEM : 1,3-Propanediol, 2,2-bis (acetyloxy)methyl -, diacetate

MOL FOR: C13 H20 O8

MOL WT : 304.30

------------------------------ EPI SUMMARY (v4.11) --------------------------

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) = 0.85

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

Boiling Pt (deg C): 328.66 (Adapted Stein & Brown method)

Melting Pt (deg C): 17.08 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000116 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0155 (Modified Grain method)

MP (exp database): 83.5 deg C

Subcooled liquid VP: 0.00042 mm Hg (25 deg C, Mod-Grain method)

: 0.0561 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 2186

log Kow used: 0.85 (estimated)

no-melting pt equation used

Water Sol (Exper. database match) = 8220 mg/L (25 deg C)


Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 10593 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:


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

Bond Method : 7.35E-012 atm-m3/mole (7.45E-007 Pa-m3/mole)

Group Method: 2.74E-014 atm-m3/mole (2.78E-009 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: 2.125E-008 atm-m3/mole (2.153E-003 Pa-m3/mole)

VP: 0.000116 mm Hg (source: MPBPVP)

WS: 2.19E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 0.85 (KowWin est)

Log Kaw used: -9.522 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 10.372

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.1155

Biowin2 (Non-Linear Model) : 1.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8754 (weeks )

Biowin4 (Primary Survey Model) : 4.1711 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 1.4487

Biowin6 (MITI Non-Linear Model): 0.9967

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.9749

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): 0.056 Pa (0.00042 mm Hg)

Log Koa (Koawin est ): 10.372

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

Mackay model : 5.36E-005

Octanol/air (Koa) model: 0.00578

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00193

Mackay model : 0.00427

Octanol/air (Koa) model: 0.316

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 7.5211 E-12 cm3/molecule-sec

Half-Life = 1.422 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 17.066 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.0031 (Junge-Pankow, Mackay avg)

0.316 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1109 L/kg (MCI method)

Log Koc: 3.045 (MCI method)

Koc : 18.37 L/kg (Kow method)

Log Koc: 1.264 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 1.599E-001 L/mol-sec

Kb Half-Life at pH 8: 50.179 days

Kb Half-Life at pH 7: 1.374 years

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

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -4.3201 days (HL = 4.785e-005 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.010 (BCF = 1.022)

Log BAF Arnot-Gobas method (upper trophic) = 0.010 (BAF = 1.022)

log Kow used: 0.85 (estimated)

Volatilization from Water:

Henry LC: 2.74E-014 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 3.727E+010 hours (1.553E+009 days)

Half-Life from Model Lake : 4.066E+011 hours (1.694E+010 days)

Removal In Wastewater Treatment:

Total removal: 1.87 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.78 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 4.81e-007 34.1 1000

Water 16.2 360 1000

Soil 83.2 720 1000

Sediment 0.627 3.24e+003 0

Persistence Time: 784 hr

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