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CAS Number: 3581-70-2
SMILES : c(ccc1C(=O)OCC(C)(C)C)cc1
CHEM : 1-PROPANOL, 2,2-DIMETHYL-, BENZOATE
MOL FOR: C12 H16 O2
MOL WT : 192.26
------------------------------ 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) = 3.68
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 252.16 (Adapted Stein & Brown method)
Melting Pt (deg C): 28.29 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0223 (Modified Grain method)
VP (Pa, 25 deg C) : 2.97 (Modified Grain method)
Subcooled liquid VP: 0.0238 mm Hg (25 deg C, Mod-Grain method)
: 3.17 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 34.37
log Kow used: 3.68 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 86.343 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.08E-004 atm-m3/mole (1.09E+001 Pa-m3/mole)
Group Method: 8.29E-005 atm-m3/mole (8.40E+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: 1.641E-004 atm-m3/mole (1.663E+001 Pa-m3/mole)
VP: 0.0223 mm Hg (source: MPBPVP)
WS: 34.4 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.68 (KowWin est)
Log Kaw used: -2.355 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.035
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7744
Biowin2 (Non-Linear Model) : 0.9883
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7244 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6508 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6433
Biowin6 (MITI Non-Linear Model): 0.7128
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2020
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): 3.17 Pa (0.0238 mm Hg)
Log Koa (Koawin est ): 6.035
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.45E-007
Octanol/air (Koa) model: 2.66E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.41E-005
Mackay model : 7.56E-005
Octanol/air (Koa) model: 2.13E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 2.9703 E-12 cm3/molecule-sec
Half-Life = 3.601 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 43.212 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
5.49E-005 (Junge-Pankow, Mackay avg)
2.13E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 484.8 L/kg (MCI method)
Log Koc: 2.686 (MCI method)
Koc : 785.3 L/kg (Kow method)
Log Koc: 2.895 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.249E-002 L/mol-sec
Kb Half-Life at pH 8: 1.759 years
Kb Half-Life at pH 7: 17.587 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.096 (BCF = 124.8 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8971 days (HL = 0.1267 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.690 (BCF = 48.93)
Log BAF Arnot-Gobas method (upper trophic) = 1.690 (BAF = 48.93)
log Kow used: 3.68 (estimated)
Volatilization from Water:
Henry LC: 8.29E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 11.21 hours
Half-Life from Model Lake : 238.5 hours (9.939 days)
Removal In Wastewater Treatment:
Total removal: 20.92 percent
Total biodegradation: 0.22 percent
Total sludge adsorption: 17.27 percent
Total to Air: 3.43 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.61 86.4 1000
Water 15.9 900 1000
Soil 81.1 1.8e+003 1000
Sediment 0.425 8.1e+003 0
Persistence Time: 940 hr