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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